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Isopropyl formate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Isopropyl formate
IUPAC Name: propan-2-yl formate
Molecular Formula: C4H8O2
SMILES: CC(C)OC=O
Inchi: 1S/C4H8O2/c1-4(2)6-3-5/h3-4H,1-2H3
Inchi Key: RMOUBSOVHSONPZ-UHFFFAOYSA-N
Cas No: 625-55-8

Functional Group

Acid
Esters

Drug Likeness

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

Cross References

PubChem: 12257
Zinc: ZINC2031649
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 88.11
Mass (g/mol) 88.052
Molar Refractivity 23.02
Net Charge
HBD
HBA 2
Rt Bonds 2
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) -80
Boiling Point (°C@760.00mm Hg) 67.00 to 70.00
Vapor Pressure (mmHg@25.00 °C) 127.065002
Vapor Density (Air =1)
Fraction Csp3 0.75
LogP 0.568
iLOGP 1.55
XLOGP3 0.93
WLOGP 0.57
MLOGP 0.49
ESOL Log S -0.84
ESOL Solubility (mg/ml) 12.7
ESOL Solubility (mol/l) 0.144
ESOL Class: esol_class Very soluble
Ali Log S -1.07
Ali Solubility (mg/ml) 7.52
Ali Solubility (mol/l) 0.09
Ali Class Very soluble
Silicos-IT LogSw -0.29
Silicos-IT Solubility (mg/ml) 45.2
Silicos-IT Solubility (mol/l) 0.51
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.18
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.318
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.221
Carcinogenicity (Binary) 1
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