4-Benzamidobenzoic acid

Introduction

CAS No. :	582-80-9	MDL No. :	MFCD00451153
Formula :	C14H11NO3	Boiling Point :	-
Linear Structure Formula :	C6H5CO2NHCOC6H5	InChI Key :	UZKKMWJMAJGMPF-UHFFFAOYSA-N
M.W :	241.24	Pubchem ID :	252597
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	67.62
TPSA :	66.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	2.45
Log Po/w (MLOGP) :	2.55
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	2.18

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.29 mg/ml ; 0.0012 mol/l
Class :	Soluble
Log S (Ali) :	-3.18
Solubility :	0.161 mg/ml ; 0.000666 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.29
Solubility :	0.0122 mg/ml ; 0.0000507 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.29

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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