4,4'-Dinitro-[1,1'-biphenyl]-2,2'-dicarboxylic acid

Introduction

CAS No. :	20246-81-5	MDL No. :	MFCD21337356
Formula :	C14H8N2O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CDYUHLLQUAYYHD-UHFFFAOYSA-N
M.W :	332.22	Pubchem ID :	97509
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	83.44
TPSA :	166.24 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.45
Log Po/w (XLOGP3) :	2.26
Log Po/w (WLOGP) :	2.57
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	-1.97
Consensus Log Po/w :	0.83

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-3.36
Solubility :	0.144 mg/ml ; 0.000433 mol/l
Class :	Soluble
Log S (Ali) :	-5.39
Solubility :	0.00136 mg/ml ; 0.0000041 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.39
Solubility :	1.34 mg/ml ; 0.00404 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.36

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H315-H319-H228	Packing Group:	Ⅱ
GHS Pictogram:

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