2-(Bis(2-chloroethyl)amino)-1,3,2-oxazaphosphinane 2-oxide hydrate

Introduction

CAS No. :	6055-19-2	MDL No. :	MFCD00149395
Formula :	C7H17Cl2N2O3P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PWOQRKCAHTVFLB-UHFFFAOYSA-N
M.W :	279.10	Pubchem ID :	22420
Synonyms :	Cyclophosphamide monohydrate;Cyclophosphamide (hydrate);NSC-26271 Monohydrate	Chemical Name :	2-(Bis(2-chloroethyl)amino)-1,3,2-oxazaphosphinane 2-oxide hydrate

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	65.65
TPSA :	60.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	0.16
Log Po/w (WLOGP) :	1.44
Log Po/w (MLOGP) :	0.14
Log Po/w (SILICOS-IT) :	1.13
Consensus Log Po/w :	0.95

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.34
Solubility :	12.7 mg/ml ; 0.0456 mol/l
Class :	Very soluble
Log S (Ali) :	-0.99
Solubility :	28.6 mg/ml ; 0.102 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.543 mg/ml ; 0.00195 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.8

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P263-P260-P201-P280-P308+P313-P301+P310+P330	UN#:	3464
Hazard Statements:	H301-H315-H362-H340-H350	Packing Group:	Ⅲ
GHS Pictogram:

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