(E)-N-(2-Amino-4-fluorophenyl)-4-((3-(pyridin-3-yl)acrylamido)methyl)benzamide

Introduction

CAS No. :	1616493-44-7	MDL No. :	MFCD28100259
Formula :	C22H19FN4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SZMJVTADHFNAIS-BJMVGYQFSA-N
M.W :	390.41	Pubchem ID :	12136798
Synonyms :	Chidamide;HBI-8000;CS 055	Chemical Name :	(E)-N-(2-Amino-4-fluorophenyl)-4-((3-(pyridin-3-yl)acrylamido)methyl)benzamide

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.05
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	110.01
TPSA :	97.11 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	3.36
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	3.45
Consensus Log Po/w :	2.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.64
Solubility :	0.0893 mg/ml ; 0.000229 mol/l
Class :	Soluble
Log S (Ali) :	-3.98
Solubility :	0.0411 mg/ml ; 0.000105 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.41
Solubility :	0.0000154 mg/ml ; 0.0000000394 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.84

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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