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Hept-5-enoic acid

Odors

Receptor Interaction

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

General Information

Common Name: Hept-5-enoic acid
IUPAC Name: hept-5-enoic acid
Molecular Formula: C34H52O4
SMILES: CC=CCCCC(=O)O
Inchi: 1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h2-3H,4-6H2,1H3,(H,8,9)
Inchi Key: KPSZWAJWFMFMFF-UHFFFAOYSA-N
Cas No: 3593-00-8

Functional Group

Acid

Drug Likeness

Name Value
Lipinski Violations 2
Ghose Violations 4
Veber Violations 1
Egan Violations 1
Muegge Violations 1

Cross References

PubChem: 44134911
Zinc: ZINC33820273
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 524.77
Mass (g/mol) 128.084
Molar Refractivity 157.46
Net Charge -1
HBD
HBA 4
Rt Bonds 12
Rings
TPSA 52.60
Hetero Atoms 2
Heavy Atoms 38
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 0.76
LogP 1.817
iLOGP 7.58
XLOGP3 9.14
WLOGP 8.23
MLOGP 6.26
ESOL Log S -8.06
ESOL Solubility (mg/ml) 0
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Poorly soluble
Ali Log S -10.14
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Insoluble
Silicos-IT LogSw -3.64
Silicos-IT Solubility (mg/ml) 0.12
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -3.01
Bioavailability Score 0.17
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.8
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 1
Ames mutagenesis 0
Acute Oral Toxicity 1.962
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 0