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Strychnidin-10-one

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Strychnidin-10-one
IUPAC Name: 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
Molecular Formula: C21H22N2O2
SMILES: C1CN2CC3=CCOC4CC(=O)N5C6C4C3CC2C61C7=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
Inchi Key: QMGVPVSNSZLJIA-UHFFFAOYSA-N
Cas No: 57-24-9

Functional Group

Drug Likeness

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

Cross References

PubChem: 5304
Zinc: ZINC119434
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 334.41
Mass (g/mol) 334.168
Molar Refractivity 101.05
Net Charge 1
HBD
HBA 3
Rt Bonds 0
Rings 7
TPSA 32.78
Hetero Atoms 4
Heavy Atoms 25
Aromatic Heavy Atoms 6
Melting Point (°C) 287
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.57
LogP 2.093
iLOGP 2.69
XLOGP3 1.93
WLOGP 1.33
MLOGP 2.72
ESOL Log S -3.31
ESOL Solubility (mg/ml) 0.165
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -2.24
Ali Solubility (mg/ml) 1.91
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 1
PgP Substrate 0
Log Kp (cm/s) -6.97
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.899
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 4.935
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