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Acetoxyvalerenic 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: Acetoxyvalerenic Acid
IUPAC Name: (E)-3-[(1R,4S,7R,7aR)-1-acetyloxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
Molecular Formula: C17H24O4
SMILES: C[C@@H]1CC[C@H](C2=C(C[C@H]([C@H]12)OC(=O)C)C)/C=C(C)/C(=O)O
Inchi: 1S/C17H24O4/c1-9-5-6-13(7-11(3)17(19)20)15-10(2)8-14(16(9)15)21-12(4)18/h7,9,13-14,16H,5-6,8H2,1-4H3,(H,19,20)/b11-7+/t9-,13+,14-,16+/m1/s1
Inchi Key: VBBXZFLAYWAXSK-HYJCDKNOSA-N
Cas No: 81397-67-3

Functional Group

Drug Likeness

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

Cross References

PubChem: 6537490
Zinc: ZINC17263727
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 292.37
Mass (g/mol) 292.167
Molar Refractivity 81.71
Net Charge -1
HBD 1
HBA 4
Rt Bonds 4
Rings 2
TPSA 63.60
Hetero Atoms 4
Heavy Atoms 21
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 427
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.65
LogP 3.332
iLOGP 2.47
XLOGP3 2.66
WLOGP 3.33
MLOGP 2.83
ESOL Log S -3.06
ESOL Solubility (mg/ml) 0.252
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.65
Ali Solubility (mg/ml) 0.07
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.12
Silicos-IT Solubility (mg/ml) 2.22
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.19
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.395
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.981
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 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