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2-Heptenoic acid

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Heptenoic acid
IUPAC Name: (E)-hept-2-enoic acid
Molecular Formula: C8H14O2
SMILES: CCCCC=CC(=O)O
Inchi: 1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/b6-5+
Inchi Key: YURNCBVQZBJDAJ-AATRIKPKSA-N
Cas No: 18999-28-5

Functional Group

Acid
Alkene

Drug Likeness

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

Cross References

PubChem: 5282709
Zinc: ZINC1765586
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 142.20
Mass (g/mol) 128.084
Molar Refractivity 41.87
Net Charge -1
HBD 1
HBA 2
Rt Bonds 5
Rings
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C) -19
Boiling Point (°C@760.00mm Hg) 226.00 to 228.00
Vapor Pressure (mmHg@25.00 °C) 0.029
Vapor Density (Air =1) 4.4
Fraction Csp3 0.62
LogP 1.817
iLOGP 2.01
XLOGP3 2.67
WLOGP 2.21
MLOGP 1.85
ESOL Log S -2.07
ESOL Solubility (mg/ml) 1.2
ESOL Solubility (mol/l) 0.008
ESOL Class: esol_class Soluble
Ali Log S -3.11
Ali Solubility (mg/ml) 0.11
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.32
Silicos-IT Solubility (mg/ml) 6.73
Silicos-IT Solubility (mol/l) 0.05
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.27
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.724
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.93
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