OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

Strychnine(1+)

Odors

No information available

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: Strychnine(1+)
IUPAC Name: (4aR,5aS,8aS,13aS,15aS,15bR)-2,4a,5,5a,6,7,8,13a,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one
Molecular Formula: C21H22N2O2
SMILES: C1C[NH+]2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75
Inchi: 1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/p+1/t13-,16-,17-,19-,20-,21+/m0/s1
Inchi Key: QMGVPVSNSZLJIA-FVWCLLPLSA-O
Cas No: 1421-86-9

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 0

Cross References

PubChem: 11859396
Zinc: ZINC119434
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 335.42
Mass (g/mol) 335.176
Molar Refractivity 102.02
Net Charge 1
HBD 1
HBA 2
Rt Bonds 0
Rings 7
TPSA 33.98
Hetero Atoms 4
Heavy Atoms 25
Aromatic Heavy Atoms 6
Melting Point (°C) 275-285
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C) 2.93X10-9
Vapor Density (Air =1)
Fraction Csp3 0.57
LogP 2.093
iLOGP 2.73
XLOGP3 1.93
WLOGP -0.09
MLOGP -0.97
ESOL Log S -3.31
ESOL Solubility (mg/ml) 0.163
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -2.27
Ali Solubility (mg/ml) 1.81
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -3.40
Silicos-IT Solubility (mg/ml) 0.13
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -6.98
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 0
Plasm Protein Binding 0.803
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 4.87
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 0
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 1