5'-(4-Carboxyphenyl)-[1,1':3',1''-terphenyl]-4,4''-dicarboxylic acid

Introduction

CAS No. :	50446-44-1	MDL No. :	MFCD10000888
Formula :	C27H18O6	Boiling Point :	-
Linear Structure Formula :	(HOOCC6H4)3C6H3	InChI Key :	SATWKVZGMWCXOJ-UHFFFAOYSA-N
M.W :	438.43	Pubchem ID :	10694305
Synonyms :

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	123.63
TPSA :	111.9 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) :	-5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	5.38
Log Po/w (WLOGP) :	5.78
Log Po/w (MLOGP) :	4.55
Log Po/w (SILICOS-IT) :	4.96
Consensus Log Po/w :	4.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.09
Solubility :	0.000357 mg/ml ; 0.000000813 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.48
Solubility :	0.0000144 mg/ml ; 0.0000000328 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.96
Solubility :	0.00000485 mg/ml ; 0.0000000111 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.46

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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