[1,1'-Biphenyl]-3,3',5,5'-tetracarboxylic acid

Introduction

CAS No. :	4371-28-2	MDL No. :	MFCD16621475
Formula :	C16H10O8	Boiling Point :	No data available
Linear Structure Formula :	(COOH)2C6H3C6H3(COOH)2	InChI Key :	QURGMSIQFRADOZ-UHFFFAOYSA-N
M.W :	330.25	Pubchem ID :	15840397
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 :	4.0
Molar Refractivity :	79.72
TPSA :	149.2 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.48
Log Po/w (XLOGP3) :	1.65
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	1.97
Log Po/w (SILICOS-IT) :	1.22
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.356 mg/ml ; 0.00108 mol/l
Class :	Soluble
Log S (Ali) :	-4.4
Solubility :	0.0133 mg/ml ; 0.0000401 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.38
Solubility :	1.37 mg/ml ; 0.00414 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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