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Cyclophosphamide

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: Cyclophosphamide
IUPAC Name: N,N-bis(2-chloroethyl)-2-oxo-1,3,2?5-oxazaphosphinan-2-amine
Molecular Formula: C7H15Cl2N2O2P
SMILES: C1CNP(=O)(OC1)N(CCCl)CCCl
Inchi: 1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)
Inchi Key: CMSMOCZEIVJLDB-UHFFFAOYSA-N
Cas No: 50-18-0

Functional Group

Drug Likeness

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

Cross References

PubChem: 2907
Zinc: ZINC155694
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 261.09
Mass (g/mol) 260.025
Molar Refractivity 62.60
Net Charge
HBD 1
HBA 4
Rt Bonds 5
Rings 1
TPSA 51.38
Hetero Atoms 7
Heavy Atoms 14
Aromatic Heavy Atoms 0
Melting Point (°C) 48-49
Boiling Point (°C@760.00mm Hg) 336
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 1.884
iLOGP 1.92
XLOGP3 0.63
WLOGP 1.50
MLOGP 0.97
ESOL Log S -1.53
ESOL Solubility (mg/ml) 7.78
ESOL Solubility (mol/l) 0.03
ESOL Class: esol_class Very soluble
Ali Log S -1.28
Ali Solubility (mg/ml) 13.6
Ali Solubility (mol/l) 0.05
Ali Class Very soluble
Silicos-IT LogSw -2.71
Silicos-IT Solubility (mg/ml) 0.51
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -7.45
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.375
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 3.399
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Danger
Eye Irritation 0
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