OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

Isoprene

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Isoprene
IUPAC Name: 2-methylbuta-1,3-diene
Molecular Formula: C5H8
SMILES: CC(=C)C=C
Inchi: 1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3
Inchi Key: RRHGJUQNOFWUDK-UHFFFAOYSA-N
Cas No: 78-79-5

Functional Group

Drug Likeness

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

Cross References

PubChem: 6557
Zinc: ZINC1699876
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 68.12
Mass (g/mol) 68.063
Molar Refractivity 25.20
Net Charge
HBD
HBA 0
Rt Bonds 1
Rings
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 33.00 to 34.00
Vapor Pressure (mmHg@25.00 °C) 548.955017
Vapor Density (Air =1)
Fraction Csp3 0.20
LogP 1.748
iLOGP 1.86
XLOGP3 2.42
WLOGP 1.75
MLOGP 1.97
ESOL Log S -1.72
ESOL Solubility (mg/ml) 1.3
ESOL Solubility (mol/l) 0.019
ESOL Class: esol_class Very soluble
Ali Log S -2.06
Ali Solubility (mg/ml) 0.59
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.01
Silicos-IT Solubility (mg/ml) 6.67
Silicos-IT Solubility (mol/l) 0.1
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -5.00
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.258
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.191
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Warning
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