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Ethinamate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Ethinamate
IUPAC Name: (1-ethynylcyclohexyl) carbamate
Molecular Formula: C9H13NO2
SMILES: C#CC1(CCCCC1)OC(=O)N
Inchi: 1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)
Inchi Key: GXRZIMHKGDIBEW-UHFFFAOYSA-N
Cas No: 126-52-3

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 3284
Zinc: ZINC1385
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 167.21
Mass (g/mol) 167.095
Molar Refractivity 45.84
Net Charge
HBD 1
HBA 2
Rt Bonds 2
Rings 1
TPSA 52.32
Hetero Atoms 3
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C) 94-96
Boiling Point (°C@760.00mm Hg) 118-122 @ 3 MM OF HG
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP 1.418
iLOGP 1.81
XLOGP3 1.26
WLOGP 1.50
MLOGP 1.30
ESOL Log S -1.54
ESOL Solubility (mg/ml) 4.84
ESOL Solubility (mol/l) 0.029
ESOL Class: esol_class Very soluble
Ali Log S -1.96
Ali Solubility (mg/ml) 1.84
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -0.94
Silicos-IT Solubility (mg/ml) 19.2
Silicos-IT Solubility (mol/l) 0.12
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.43
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.06
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.519
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
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 0