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Sarin

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Sarin
IUPAC Name: 2-[fluoro(methyl)phosphoryl]oxypropane
Molecular Formula: C4H10FO2P
SMILES: CC(C)OP(=O)(C)F
Inchi: 1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3
Inchi Key: DYAHQFWOVKZOOW-UHFFFAOYSA-N
Cas No: 107-44-8

Functional Group

Drug Likeness

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

Cross References

PubChem: 7871
Zinc: ZINC8436831
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 140.09
Mass (g/mol) 140.04
Molar Refractivity 31.14
Net Charge
HBD
HBA 3
Rt Bonds 2
Rings
TPSA 36.11
Hetero Atoms 4
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C) -57
Boiling Point (°C@760.00mm Hg) 147  
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 2.204
iLOGP 1.45
XLOGP3 0.30
WLOGP 2.62
MLOGP 0.69
ESOL Log S -0.77
ESOL Solubility (mg/ml) 24
ESOL Solubility (mol/l) 0.172
ESOL Class: esol_class Very soluble
Ali Log S -0.62
Ali Solubility (mg/ml) 33.5
Ali Solubility (mol/l) 0.24
Ali Class Very soluble
Silicos-IT LogSw -1.10
Silicos-IT Solubility (mg/ml) 11.1
Silicos-IT Solubility (mol/l) 0.08
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.94
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.252
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 6.559
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