N1-(2-Aminophenyl)-N7-phenylheptanediamide

Introduction

CAS No. :	537034-15-4	MDL No. :	MFCD16293760
Formula :	C19H23N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZAIULUYKQLVQFH-UHFFFAOYSA-N
M.W :	325.40	Pubchem ID :	9543539
Synonyms :	PAOA;Histone Deacetylase Inhibitor IV;MDK-4154;HDAC inhibitor IV	Chemical Name :	N1-(2-Aminophenyl)-N7-phenylheptanediamide

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.26
Num. rotatable bonds :	10
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	98.22
TPSA :	84.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	2.41
Log Po/w (WLOGP) :	3.42
Log Po/w (MLOGP) :	2.53
Log Po/w (SILICOS-IT) :	2.92
Consensus Log Po/w :	2.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.09
Solubility :	0.267 mg/ml ; 0.000821 mol/l
Class :	Soluble
Log S (Ali) :	-3.82
Solubility :	0.0492 mg/ml ; 0.000151 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.56
Solubility :	0.0000905 mg/ml ; 0.000000278 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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