4-(4-Nitrobenzoyl)benzoic acid

Introduction

CAS No. :	7377-13-1	MDL No. :	MFCD00429185
Formula :	C14H9NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FGGHZEMNYJKTDV-UHFFFAOYSA-N
M.W :	271.23	Pubchem ID :	308482
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.1
TPSA :	100.19 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) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.14
Log Po/w (XLOGP3) :	3.23
Log Po/w (WLOGP) :	2.52
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	0.62
Consensus Log Po/w :	1.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.74
Solubility :	0.0498 mg/ml ; 0.000183 mol/l
Class :	Soluble
Log S (Ali) :	-5.01
Solubility :	0.00267 mg/ml ; 0.00000984 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.62
Solubility :	0.0655 mg/ml ; 0.000242 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.87

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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