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Perfluoroisobutylene

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Perfluoroisobutylene
IUPAC Name: 1,1,3,3,3-pentafluoro-2-(trifluoromethyl)prop-1-ene
Molecular Formula: C4F8
SMILES: C(=C(F)F)(C(F)(F)F)C(F)(F)F
Inchi: 1S/C4F8/c5-2(6)1(3(7,8)9)4(10,11)12
Inchi Key: DAFIBNSJXIGBQB-UHFFFAOYSA-N
Cas No: 382-21-8

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 1
Muegge Violations 2

Cross References

PubChem: 61109
Zinc: ZINC1850983
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 200.03
Mass (g/mol) 199.987
Molar Refractivity 21.35
Net Charge
HBD
HBA 8
Rt Bonds 2
Rings
TPSA 0.00
Hetero Atoms 8
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C) -130
Boiling Point (°C@760.00mm Hg) 7
Vapor Pressure (mmHg@25.00 °C) 1740
Vapor Density (Air =1) 6.3
Fraction Csp3 0.50
LogP 3.262
iLOGP 1.80
XLOGP3 3.16
WLOGP 6.62
MLOGP 3.15
ESOL Log S -2.94
ESOL Solubility (mg/ml) 0.23
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -2.83
Ali Solubility (mg/ml) 0.3
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.31
Silicos-IT Solubility (mg/ml) 0.99
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -5.28
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.676
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.705
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