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Strychnine sulfate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Strychnine sulfate
IUPAC Name: (4aR,5aS,8aR,13aS,15aS,15bR)-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;sulfuric acid
Molecular Formula: C21H22N2O2
SMILES: C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75.C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75.OS(=O)(=O)O
Inchi: 1S/2C21H22N2O2.H2O4S/c2*24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21;1-5(2,3)4/h2*1-5,13,16-17,19-20H,6-11H2;(H2,1,2,3,4)/t2*13-,16-,17-,19-,20-,21+;/m00./s1
Inchi Key: GOOCRIHPADOQAS-ZNUXJMJHSA-N
Cas No: 60-41-3

Functional Group

Drug Likeness

Name Value
Lipinski Violations 2
Ghose Violations 3
Veber Violations 1
Egan Violations 1
Muegge Violations 2

Cross References

PubChem: 22833295
Zinc: ZINC119434
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 766.90
Mass (g/mol) 766.304
Molar Refractivity 216.33
Net Charge 1
HBD 2
HBA 10
Rt Bonds 0
Rings 7
TPSA 148.54
Hetero Atoms 4
Heavy Atoms 55
Aromatic Heavy Atoms 12
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 3.46
XLOGP3 -0.69
WLOGP 3.09
MLOGP 2.58
ESOL Log S -4.32
ESOL Solubility (mg/ml) 0.037
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -1.95
Ali Solubility (mg/ml) 8.52
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -3.40
Silicos-IT Solubility (mg/ml) 0.31
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -11.47
Bioavailability Score 0.17
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.081
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 5.05
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 0