N-(2-Aminophenyl)-4-(1-((1,3-dimethyl-1H-pyrazol-4-yl)methyl)piperidin-4-yl)benzamide

Introduction

CAS No. :	934828-12-3	MDL No. :	MFCD30489755
Formula :	C24H29N5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JHDZMASHNBKTPS-UHFFFAOYSA-N
M.W :	403.52	Pubchem ID :	16225380
Synonyms :	CXD101;HDAC-IN-4;AZD 9468	Chemical Name :	N-(2-Aminophenyl)-4-(1-((1,3-dimethyl-1H-pyrazol-4-yl)methyl)piperidin-4-yl)benzamide

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	125.26
TPSA :	76.18 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.22
Log Po/w (XLOGP3) :	2.86
Log Po/w (WLOGP) :	3.23
Log Po/w (MLOGP) :	2.71
Log Po/w (SILICOS-IT) :	2.93
Consensus Log Po/w :	2.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.17
Solubility :	0.0275 mg/ml ; 0.0000681 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.12
Solubility :	0.0307 mg/ml ; 0.0000761 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.68
Solubility :	0.0000849 mg/ml ; 0.00000021 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.3

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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