Names
Voafinidine
AKOS040763129
(15S,16S,17S)-15-ethyl-11-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-16,17-diol
180059-77-2
Attributes
Canonical SMILES
InChI
Molecule Class:
TPSA:
#RotBonds:
MW:
HBD:
HBA:
logP:
Chemical Formula:
Species
Species
Place of Collection
NCBI Taxonomy
Voucher Specimen
T. divaricata
China, Japan, Thailand, Bangladesh, Vienna
52861
BBP0671
External Databases
CAS RN:
180059-77-2
ZINC:
ZINC000038275248
NMRShiftDB:
60147399
References
Biologically active indole and bisindole alkaloids from Tabernaemontana divaricata.
Org Biomol Chem
,
2003
(
PMID 12929658
).
New Iboga-Type Indole Alkaloids from Tabernaemontana divaricata.
Nat Prod Bioprospect
,
2019
(
PMID 31724098
).
Compound-Protein Relationships
No relationship found
Compound Activities
No activity found
Predicted NMR Spectral Data
Predicted MS Fragmentation Patternn
Predicted ADMET Properties
Category
Property Name
Predicted Value
Absorption
Caco-2 (logPaap)
-5.15
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.67
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-2.3
Distribution
Blood-Brain Barrier (Central Nervous System)
-3.17
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.82
Plasma Protein Binding
55.02
Steady State Volume of Distribution
2.0
Metabolism
Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 substrate
Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 substrate
Non-Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Inhibitor
CYP 2D6 Substrate
Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor
Excretion
Clearance
5.09
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
Half-Life < 3hs
Toxicity
AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.04
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I
Safe
Eye Corrosion
Safe
Eye irritation
Safe
Maximum Tolerated Dose
-0.64
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
5.67
Micronucleos
Toxic
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-3.66
Rat (Acute)
3.37
Rat (Chronic Oral)
1.83
Fathead Minnow
4.02
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ATAD5
Safe
SR-ARE
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe
General Properties
Boiling Point
416.19
Hydration Free Energy
-9.76
Log(D) at pH=7.4
2.02
Log(P)
2.68
Log S
-2.1
Log(Vapor Pressure)
-9.71
Melting Point
199.13
pKa Acid
10.71
pKa Basic
8.07