17557-76-5 4,4'-Diamino-[1,1'-biphenyl]-2,2'-dicarboxylic acid

Introduction

CAS No. :	17557-76-5	MDL No. :	MFCD00156997
Formula :	C14H12N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MKHDOBRSMHTMOK-UHFFFAOYSA-N
M.W :	272.26	Pubchem ID :	1502062
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	74.61
TPSA :	126.64 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) :	-7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.53
Log Po/w (XLOGP3) :	0.71
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	0.47
Log Po/w (SILICOS-IT) :	0.87
Consensus Log Po/w :	0.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.22
Solubility :	1.64 mg/ml ; 0.00601 mol/l
Class :	Soluble
Log S (Ali) :	-2.95
Solubility :	0.307 mg/ml ; 0.00113 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.94
Solubility :	0.31 mg/ml ; 0.00114 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.87

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

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