4,4'-(Diazene-1,2-diyl)dibenzoic acid

Introduction

CAS No. :	586-91-4	MDL No. :	MFCD00496621
Formula :	C14H10N2O4	Boiling Point :	-
Linear Structure Formula :	HOOC(C6H4)NN(C6H4)COOH	InChI Key :	NWHZQELJCLSKNV-UHFFFAOYSA-N
M.W :	270.24	Pubchem ID :	11471
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	70.98
TPSA :	99.32 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) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	3.5
Log Po/w (MLOGP) :	2.31
Log Po/w (SILICOS-IT) :	2.49
Consensus Log Po/w :	2.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.101 mg/ml ; 0.000373 mol/l
Class :	Soluble
Log S (Ali) :	-4.49
Solubility :	0.00873 mg/ml ; 0.0000323 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.76
Solubility :	0.0471 mg/ml ; 0.000174 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.11

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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