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Pyridostigmine

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Pyridostigmine
IUPAC Name: (1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate
Molecular Formula: C9H13N2O2+
SMILES: C[N+]1=CC=CC(=C1)OC(=O)N(C)C
Inchi: 1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1
Inchi Key: RVOLLAQWKVFTGE-UHFFFAOYSA-N
Cas No: 155-97-5

Functional Group

Drug Likeness

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

Cross References

PubChem: 4991
Zinc: ZINC2009
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 181.21
Mass (g/mol) 181.098
Molar Refractivity 49.62
Net Charge 1
HBD
HBA 2
Rt Bonds 3
Rings 1
TPSA 33.42
Hetero Atoms 4
Heavy Atoms 13
Aromatic Heavy Atoms 6
Melting Point (°C) 153
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.33
LogP 0.571
iLOGP -1.25
XLOGP3 0.75
WLOGP 0.57
MLOGP 0.53
ESOL Log S -1.58
ESOL Solubility (mg/ml) 4.77
ESOL Solubility (mol/l) 0.026
ESOL Class: esol_class Very soluble
Ali Log S -1.03
Ali Solubility (mg/ml) 16.9
Ali Solubility (mol/l) 0.09
Ali Class Very soluble
Silicos-IT LogSw -1.39
Silicos-IT Solubility (mg/ml) 7.38
Silicos-IT Solubility (mol/l) 0.04
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.87
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.559
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.486
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 1
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