3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-1-(2-chloroethyl)-1-nitrosourea hydrochloride

Introduction

CAS No. :	55661-38-6	MDL No. :	MFCD01676942
Formula :	C9H14Cl2N6O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KPMKNHGAPDCYLP-UHFFFAOYSA-N
M.W :	309.15	Pubchem ID :	91657
Synonyms :	ACNU;Nimustine (hydrochloride);N4amino2methyl5pyrimidinyl)methylN(2chloroethyl)Nnitrosourea;Nidran;ACNU 50;pimustine hydrochloride;NSC-D 245382;Nidran hydrochloride;Nimustine hydrochloride	Chemical Name :	3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-1-(2-chloroethyl)-1-nitrosourea hydrochloride

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	73.58
TPSA :	113.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.19
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	0.25
Log Po/w (SILICOS-IT) :	0.12
Consensus Log Po/w :	0.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.28
Solubility :	1.63 mg/ml ; 0.00527 mol/l
Class :	Soluble
Log S (Ali) :	-3.17
Solubility :	0.209 mg/ml ; 0.000674 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.8
Solubility :	0.49 mg/ml ; 0.00158 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.55

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310+P330-P405-P501	UN#:	2811
Hazard Statements:	H301-H351	Packing Group:	Ⅲ
GHS Pictogram:

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