4-Cyano-3-nitrobenzoic acid

Introduction

CAS No. :	153775-42-9	MDL No. :	MFCD16876894
Formula :	C8H4N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JVPRJKPSKHSUDO-UHFFFAOYSA-N
M.W :	192.13	Pubchem ID :	22168583
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.94
TPSA :	106.91 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) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.52
Log Po/w (XLOGP3) :	1.37
Log Po/w (WLOGP) :	1.16
Log Po/w (MLOGP) :	-0.05
Log Po/w (SILICOS-IT) :	-0.92
Consensus Log Po/w :	0.42

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.08
Solubility :	1.6 mg/ml ; 0.00833 mol/l
Class :	Soluble
Log S (Ali) :	-3.22
Solubility :	0.116 mg/ml ; 0.000605 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.24
Solubility :	11.0 mg/ml ; 0.0574 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

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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