6-(4-((5-Chloro-4-((4-chlorophenyl)amino)pyrimidin-2-yl)amino)-1H-pyrazol-1-yl)-N-hydroxyhexanamide

Introduction

CAS No. :	2284621-75-4	MDL No. :	N/A
Formula :	C19H21Cl2N7O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MTOQNLGMTJOJOF-UHFFFAOYSA-N
M.W :	450.32	Pubchem ID :	138377596
Synonyms :		Chemical Name :	6-(4-((5-Chloro-4-((4-chlorophenyl)amino)pyrimidin-2-yl)amino)-1H-pyrazol-1-yl)-N-hydroxyhexanamide

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.26
Num. rotatable bonds :	11
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	115.95
TPSA :	116.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.09
Log Po/w (XLOGP3) :	3.28
Log Po/w (WLOGP) :	4.53
Log Po/w (MLOGP) :	2.54
Log Po/w (SILICOS-IT) :	2.16
Consensus Log Po/w :	3.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.39
Solubility :	0.0183 mg/ml ; 0.0000406 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.41
Solubility :	0.00175 mg/ml ; 0.00000388 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.36
Solubility :	0.0000197 mg/ml ; 0.0000000438 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.29

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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