N6-(2-((5-(Diethylamino)pentan-2-yl)amino)-6-methylpyrimidin-4-yl)-2-methylquinoline-4,6-diamine tri

Introduction

CAS No. :	1177865-17-6	MDL No. :	MFCD08703096
Formula :	C24H38Cl3N7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CPUHORIUXPQCHW-UHFFFAOYSA-N
M.W :	530.96	Pubchem ID :	16759159
Synonyms :	NSC 23766 (hydrochloride);NSC 23766;NSC 23766 trihydrochloride	Chemical Name :	N6-(2-((5-(Diethylamino)pentan-2-yl)amino)-6-methylpyrimidin-4-yl)-2-methylquinoline-4,6-diamine trihydrochloride

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.46
Num. rotatable bonds :	10
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	152.77
TPSA :	91.99 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	7.1
Log Po/w (WLOGP) :	7.11
Log Po/w (MLOGP) :	3.14
Log Po/w (SILICOS-IT) :	3.82
Consensus Log Po/w :	4.23

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-7.29
Solubility :	0.000027 mg/ml ; 0.0000000509 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.85
Solubility :	0.000000749 mg/ml ; 0.0000000014 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.46
Solubility :	0.00000182 mg/ml ; 0.0000000034 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.35

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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