1-(2-Chloroethyl)-3-cyclohexyl-1-nitrosourea

Introduction

CAS No. :	13010-47-4	MDL No. :	MFCD00012392
Formula :	C9H16ClN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GQYIWUVLTXOXAJ-UHFFFAOYSA-N
M.W :	233.70	Pubchem ID :	3950
Synonyms :	CCNU;NSC 79037;WR139017.;Prava. CCNU. Acronym: CCNU. RB1509;Lucostine;Lucostin;Lomeblastin;Citostal;Cecenu;Belustine;Belustin;Lomustinume. CeeNU;NCI C04740;CeeNU;Gleostine	Chemical Name :	1-(2-Chloroethyl)-3-cyclohexyl-1-nitrosourea

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.08
TPSA :	61.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	2.83
Log Po/w (WLOGP) :	2.25
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	1.04
Consensus Log Po/w :	2.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.68
Solubility :	0.493 mg/ml ; 0.00211 mol/l
Class :	Soluble
Log S (Ali) :	-3.79
Solubility :	0.0383 mg/ml ; 0.000164 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.04
Solubility :	2.14 mg/ml ; 0.00914 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P260-P270-P202-P201-P264-P280-P308+P311-P301+P310+P330-P405	UN#:	2811
Hazard Statements:	H301-H360-H371-H340-H350	Packing Group:	Ⅲ
GHS Pictogram:

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