2'-Hydroxy-5'-methoxy-[1,1'-biphenyl]-3-carboxylic acid

Introduction

CAS No. :	1215206-03-3	MDL No. :	MFCD15143535
Formula :	C14H12O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	244.24	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	67.35
TPSA :	66.76 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) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	2.77
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	2.43
Consensus Log Po/w :	2.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.34
Solubility :	0.111 mg/ml ; 0.000453 mol/l
Class :	Soluble
Log S (Ali) :	-3.74
Solubility :	0.044 mg/ml ; 0.00018 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.85
Solubility :	0.0347 mg/ml ; 0.000142 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

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

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