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Cyclosarin

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Cyclosarin
IUPAC Name: [fluoro(methyl)phosphoryl]oxycyclohexane
Molecular Formula: C7H14FO2P
SMILES: CP(=O)(OC1CCCCC1)F
Inchi: 1S/C7H14FO2P/c1-11(8,9)10-7-5-3-2-4-6-7/h7H,2-6H2,1H3
Inchi Key: SNTRKUOVAPUGAY-UHFFFAOYSA-N
Cas No: 329-99-7

Functional Group

Drug Likeness

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

Cross References

PubChem: 64505
Zinc: ZINC58650080
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 180.16
Mass (g/mol) 180.072
Molar Refractivity 43.45
Net Charge
HBD
HBA 3
Rt Bonds 2
Rings 1
TPSA 36.11
Hetero Atoms 4
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C) -30
Boiling Point (°C@760.00mm Hg) 239
Vapor Pressure (mmHg@25.00 °C) 0.04
Vapor Density (Air =1) 6.2
Fraction Csp3 1.00
LogP 3.128
iLOGP 2.10
XLOGP3 1.78
WLOGP 3.55
MLOGP 1.40
ESOL Log S -1.95
ESOL Solubility (mg/ml) 2.04
ESOL Solubility (mol/l) 0.011
ESOL Class: esol_class Very soluble
Ali Log S -2.16
Ali Solubility (mg/ml) 1.26
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.74
Silicos-IT Solubility (mg/ml) 3.28
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.14
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 0
Plasm Protein Binding 0.579
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.734
Carcinogenicity (Binary) 0
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