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Nepetalic acid

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Nepetalic acid
IUPAC Name: (1R,2S,5R)-2-methyl-5-[(2R)-1-oxopropan-2-yl]cyclopentane-1-carboxylic acid
Molecular Formula: C10H16O3
SMILES: C[C@H]1CC[C@@H]([C@@H]1C(=O)O)[C@@H](C)C=O
Inchi: 1S/C10H16O3/c1-6-3-4-8(7(2)5-11)9(6)10(12)13/h5-9H,3-4H2,1-2H3,(H,12,13)/t6-,7-,8+,9+/m0/s1
Inchi Key: RGTMAXSVLBZNEL-RBXMUDONSA-N
Cas No: 524-06-1

Functional Group

Drug Likeness

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

Cross References

PubChem: 5486616
Zinc: ZINC6037654
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 387.86
Mass (g/mol) 184.11
Molar Refractivity 109.03
Net Charge -1
HBD
HBA 4
Rt Bonds 6
Rings 1
TPSA 48.00
Hetero Atoms 3
Heavy Atoms 27
Aromatic Heavy Atoms 12
Melting Point (°C) 74.00 to 75.00
Boiling Point (°C@760.00mm Hg) 315.44
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.29
LogP 1.568
iLOGP 3.67
XLOGP3 2.68
WLOGP 3.27
MLOGP 2.40
ESOL Log S -3.87
ESOL Solubility (mg/ml) 0.053
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.34
Ali Solubility (mg/ml) 0.18
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -5.94
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.76
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.783
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 1
CYP3A4 inhibitor 1
Ames mutagenesis 0
Acute Oral Toxicity 1.634
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