N1-(2-Aminophenyl)-N7-(p-tolyl)heptanediamide

Introduction

CAS No. :	937039-45-7	MDL No. :	MFCD17010287
Formula :	C20H25N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WTKBRPXPNAKVEQ-UHFFFAOYSA-N
M.W :	339.43	Pubchem ID :	16070100
Synonyms :	Histone Deacetylase Inhibitor VII;TC-H 106;TC-H 106, TC-H106, TC-H-106, TCH-106, TCH 106, TCH106, Histone Deacetylase Inhibitor VII, Pimelic Diphenylamide 106;RGFA-8	Chemical Name :	N1-(2-Aminophenyl)-N7-(p-tolyl)heptanediamide

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.3
Num. rotatable bonds :	10
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	103.19
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) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.88
Log Po/w (XLOGP3) :	2.78
Log Po/w (WLOGP) :	3.73
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	3.45
Consensus Log Po/w :	3.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.39
Solubility :	0.138 mg/ml ; 0.000406 mol/l
Class :	Soluble
Log S (Ali) :	-4.2
Solubility :	0.0212 mg/ml ; 0.0000624 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.93
Solubility :	0.0000394 mg/ml ; 0.000000116 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

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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