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Carbachol

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Carbachol
IUPAC Name: 2-carbamoyloxyethyl(trimethyl)azanium;chloride
Molecular Formula: C6H15N2O2+
SMILES: C[N+](C)(C)CCOC(=O)N.[Cl-]
Inchi: 1S/C6H14N2O2.ClH/c1-8(2,3)4-5-10-6(7)9;/h4-5H2,1-3H3,(H-,7,9);1H
Inchi Key: AIXAANGOTKPUOY-UHFFFAOYSA-N
Cas No: 51-83-2

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 5831
Zinc: ZINC3079342
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 182.65
Mass (g/mol) 182.082
Molar Refractivity 43.56
Net Charge 1
HBD 1
HBA 2
Rt Bonds 4
Rings
TPSA 52.32
Hetero Atoms 4
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C) 200-203
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.83
LogP -0.212
iLOGP -2.32
XLOGP3 -4.07
WLOGP -3.21
MLOGP -3.38
ESOL Log S 1.86
ESOL Solubility (mg/ml) 13100
ESOL Solubility (mol/l) 71.7
ESOL Class: esol_class Highly soluble
Ali Log S 3.57
Ali Solubility (mg/ml) 684000
Ali Solubility (mol/l) 3750
Ali Class Highly soluble
Silicos-IT LogSw -1.22
Silicos-IT Solubility (mg/ml) 11.1
Silicos-IT Solubility (mol/l) 0.06
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -10.30
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 0
Plasm Protein Binding 0.208
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.337
Carcinogenicity (Binary) 1
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 0