4-Aminobenzanilide

Introduction

CAS No. :	17625-83-1	MDL No. :	MFCD00035777
Formula :	C13H12N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GTTFJYUWPUKXJH-UHFFFAOYSA-N
M.W :	212.25	Pubchem ID :	87196
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	65.06
TPSA :	55.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	1.94
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	1.87
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.74
Solubility :	0.391 mg/ml ; 0.00184 mol/l
Class :	Soluble
Log S (Ali) :	-2.72
Solubility :	0.403 mg/ml ; 0.0019 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.56
Solubility :	0.00582 mg/ml ; 0.0000274 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.11

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

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