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Trivertal

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Trivertal
IUPAC Name: 1,2-dimethylcyclohex-3-ene-1-carbaldehyde
Molecular Formula: C17H21NO2
SMILES: CC1C=CCCC1(C)C=O
Inchi: 1S/C9H14O/c1-8-5-3-4-6-9(8,2)7-10/h3,5,7-8H,4,6H2,1-2H3
Inchi Key: CYGGTUUCLIFNIU-UHFFFAOYSA-N
Cas No: 27939-60-2

Functional Group

Aldehydes
Alkene

Drug Likeness

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

Cross References

PubChem: 3034463
Zinc: ZINC1679565
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 271.35
Mass (g/mol) 138.104
Molar Refractivity 82.42
Net Charge
HBD 1
HBA 2
Rt Bonds 4
Rings 1
TPSA 38.33
Hetero Atoms 1
Heavy Atoms 20
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 176.00 to 179.00
Vapor Pressure (mmHg@25.00 °C) 0.953
Vapor Density (Air =1)
Fraction Csp3 0.35
LogP 2.178
iLOGP 3.46
XLOGP3 3.92
WLOGP 3.95
MLOGP 3.24
ESOL Log S -3.95
ESOL Solubility (mg/ml) 0.03
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.42
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.52
Silicos-IT Solubility (mg/ml) 0.01
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) -5.17
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.006
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 1
Ames mutagenesis 0
Acute Oral Toxicity 2.125
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