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1,3-p-Menthadien-7-al

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 1,3-p-Menthadien-7-al
IUPAC Name: 4-propan-2-ylcyclohexa-1,3-diene-1-carbaldehyde
Molecular Formula: C7H8OS
SMILES: CC(C)C1=CC=C(CC1)C=O
Inchi: 1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,5,7-8H,4,6H2,1-2H3
Inchi Key: MKVBITWQDIIUMF-UHFFFAOYSA-N
Cas No: 1197-15-5

Functional Group

Aldehydes
Alkene

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 526762
Zinc: ZINC32164523
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 140.20
Mass (g/mol) 150.104
Molar Refractivity 38.25
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings 1
TPSA 38.44
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 234.00 to 235.00
Vapor Pressure (mmHg@25.00 °C) 0.051
Vapor Density (Air =1)
Fraction Csp3 0.43
LogP 2.488
iLOGP 2.05
XLOGP3 1.93
WLOGP 2.24
MLOGP 1.46
ESOL Log S -2.34
ESOL Solubility (mg/ml) 0.646
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -2.36
Ali Solubility (mg/ml) 0.61
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.63
Silicos-IT Solubility (mg/ml) 0.33
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.78
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.713
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.895
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