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Oxotremorine

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Oxotremorine
IUPAC Name: 1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
Molecular Formula: C12H18N2O
SMILES: C1CCN(C1)CC#CCN2CCCC2=O
Inchi: 1S/C12H18N2O/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13/h1-2,5-11H2
Inchi Key: RSDOPYMFZBJHRL-UHFFFAOYSA-N
Cas No: 70-22-4

Functional Group

Drug Likeness

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

Cross References

PubChem: 4630
Zinc: ZINC1530795
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 206.28
Mass (g/mol) 206.142
Molar Refractivity 67.55
Net Charge 1
HBD
HBA 2
Rt Bonds 2
Rings 2
TPSA 23.55
Hetero Atoms 3
Heavy Atoms 15
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.75
LogP 0.708
iLOGP 2.70
XLOGP3 0.37
WLOGP 0.03
MLOGP 1.37
ESOL Log S -1.22
ESOL Solubility (mg/ml) 12.4
ESOL Solubility (mol/l) 0.06
ESOL Class: esol_class Very soluble
Ali Log S -0.43
Ali Solubility (mg/ml) 76.7
Ali Solubility (mol/l) 0.37
Ali Class Very soluble
Silicos-IT LogSw -1.56
Silicos-IT Solubility (mg/ml) 5.71
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.30
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.458
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.28
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 1