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3-Methylbutanal

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 3-Methylbutanal
IUPAC Name: 3-methylbutanal
Molecular Formula: C5H10O
SMILES: CC(C)CC=O
Inchi: 1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3
Inchi Key: YGHRJJRRZDOVPD-UHFFFAOYSA-N
Cas No: 590-86-3

Functional Group

Aldehydes

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 11552
Zinc: ZINC896832
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 86.13
Mass (g/mol) 86.073
Molar Refractivity 26.35
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) -51
Boiling Point (°C@760.00mm Hg) 90.00 to 93.00
Vapor Pressure (mmHg@25.00 °C) 49.317001
Vapor Density (Air =1) 2.9
Fraction Csp3 0.80
LogP 1.231
iLOGP 1.49
XLOGP3 0.99
WLOGP 1.23
MLOGP 1.01
ESOL Log S -0.87
ESOL Solubility (mg/ml) 11.7
ESOL Solubility (mol/l) 0.136
ESOL Class: esol_class Very soluble
Ali Log S -0.94
Ali Solubility (mg/ml) 9.96
Ali Solubility (mol/l) 0.12
Ali Class Very soluble
Silicos-IT LogSw -0.95
Silicos-IT Solubility (mg/ml) 9.66
Silicos-IT Solubility (mol/l) 0.11
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.12
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.662
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.389
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