1,3-Bis(2-chloroethyl)-1-nitrosourea

Introduction

CAS No. :	154-93-8	MDL No. :	MFCD00057706
Formula :	C5H9Cl2N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DLGOEMSEDOSKAD-UHFFFAOYSA-N
M.W :	214.05	Pubchem ID :	2578
Synonyms :	BCNU;bis-chloroethylnitrosourea;BCNU Becenum;FDA 0345;DTI 015;SRI 1720;SK 27702;Nitrumon;NCI-C04773;NSC 409962;Gliadel;BiCNU	Chemical Name :	1,3-Bis(2-chloroethyl)-1-nitrosourea

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.77
TPSA :	61.77 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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	1.53
Log Po/w (WLOGP) :	1.16
Log Po/w (MLOGP) :	0.99
Log Po/w (SILICOS-IT) :	0.66
Consensus Log Po/w :	1.21

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 :	4.59 mg/ml ; 0.0214 mol/l
Class :	Very soluble
Log S (Ali) :	-2.44
Solubility :	0.784 mg/ml ; 0.00366 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.03
Solubility :	2.01 mg/ml ; 0.0094 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P260-P264-P270-P280-P301+P310+P330-P308+P311-P405-P501	UN#:	2811
Hazard Statements:	H300-H341-H350-H360-H370	Packing Group:	Ⅱ
GHS Pictogram:

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