3-(Dimethylamino)-N-(3-(4-hydroxybenzamido)-4-methylphenyl)benzamide

Introduction

CAS No. :	208260-29-1	MDL No. :	MFCD02683971
Formula :	C23H23N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PYEFPDQFAZNXLI-UHFFFAOYSA-N
M.W :	389.45	Pubchem ID :	5730
Synonyms :	Zinc00581684	Chemical Name :	3-(Dimethylamino)-N-(3-(4-hydroxybenzamido)-4-methylphenyl)benzamide

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.13
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	116.07
TPSA :	81.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	3.72
Log Po/w (WLOGP) :	3.89
Log Po/w (MLOGP) :	2.91
Log Po/w (SILICOS-IT) :	3.05
Consensus Log Po/w :	3.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.6
Solubility :	0.00988 mg/ml ; 0.0000254 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.13
Solubility :	0.00291 mg/ml ; 0.00000747 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.29
Solubility :	0.0000202 mg/ml ; 0.0000000518 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338-P304+P340-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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