5,5'-Dimethyl-[1,1'-biphenyl]-2,2'-dicarboxylic acid

Introduction

CAS No. :	93012-36-3	MDL No. :	MFCD28123769
Formula :	C16H14O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HCUNISHLIXGFFA-UHFFFAOYSA-N
M.W :	270.28	Pubchem ID :	258012
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	75.73
TPSA :	74.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	2.8
Log Po/w (WLOGP) :	3.37
Log Po/w (MLOGP) :	3.19
Log Po/w (SILICOS-IT) :	3.32
Consensus Log Po/w :	2.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.53
Solubility :	0.0806 mg/ml ; 0.000298 mol/l
Class :	Soluble
Log S (Ali) :	-4.02
Solubility :	0.0256 mg/ml ; 0.0000948 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.44
Solubility :	0.00988 mg/ml ; 0.0000366 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.1

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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