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1,3-Pentadiene

Odors

Receptor Interaction

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

General Information

Common Name: 1,3-Pentadiene
IUPAC Name: (3E)-penta-1,3-diene
Molecular Formula: C5H8
SMILES: CC=CC=C
Inchi: 1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4+
Inchi Key: PMJHHCWVYXUKFD-SNAWJCMRSA-N
Cas No: 504-60-9

Functional Group

Alkene

Drug Likeness

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

Cross References

PubChem: 62204
Zinc: ZINC1699364
OdoRactor: 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) -222 °F (USCG, 1999)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.20
LogP 1.748
iLOGP 1.94
XLOGP3 2.40
WLOGP 1.75
MLOGP 1.97
ESOL Log S -1.71
ESOL Solubility (mg/ml) 1.33
ESOL Solubility (mol/l) 0.02
ESOL Class: esol_class Very soluble
Ali Log S -2.04
Ali Solubility (mg/ml) 0.62
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -0.65
Silicos-IT Solubility (mg/ml) 15.1
Silicos-IT Solubility (mol/l) 0.22
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -5.01
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.47
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.826
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