4-Amino-N-(4-carbamoylphenyl)benzamide

Introduction

CAS No. :	74441-06-8	MDL No. :	MFCD00272411
Formula :	C14H13N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FSPYMSUDIVFOHY-UHFFFAOYSA-N
M.W :	255.27	Pubchem ID :	3018508
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	73.16
TPSA :	98.21 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.16
Log Po/w (XLOGP3) :	0.82
Log Po/w (WLOGP) :	1.44
Log Po/w (MLOGP) :	1.58
Log Po/w (SILICOS-IT) :	1.04
Consensus Log Po/w :	1.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.14
Solubility :	1.84 mg/ml ; 0.0072 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.876 mg/ml ; 0.00343 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.15
Solubility :	0.0181 mg/ml ; 0.0000708 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.3

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

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