3-(2-Chloroethyl)-2-((2-chloroethyl)amino)-1,3,2-oxazaphosphinane 2-oxide

Introduction

CAS No. :	3778-73-2	MDL No. :	MFCD00057374
Formula :	C7H15Cl2N2O2P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HOMGKSMUEGBAAB-UHFFFAOYSA-N
M.W :	261.09	Pubchem ID :	3690
Synonyms :	Isophosphamide;NSC109724;Ifosfamidum.;Ifex;US brand names: Cyfos;Naxamide;Isoendoxan;iphosphamide;Iphosphamid;Ifomide	Chemical Name :	3-(2-Chloroethyl)-2-((2-chloroethyl)amino)-1,3,2-oxazaphosphinane 2-oxide

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.6
TPSA :	51.38 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) :	-7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	1.13
Consensus Log Po/w :	1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.67
Solubility :	5.58 mg/ml ; 0.0214 mol/l
Class :	Very soluble
Log S (Ali) :	-1.52
Solubility :	7.84 mg/ml ; 0.03 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.508 mg/ml ; 0.00195 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.62

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P280-P305+P351+P338-P308+P313	UN#:	2811
Hazard Statements:	H301-H319-H340-H350-H360	Packing Group:	Ⅲ
GHS Pictogram:

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