[1,1':4',1''-Terphenyl]-4,4''-dicarboxylic Acid

Introduction

CAS No. :	13653-84-4	MDL No. :	MFCD00389774
Formula :	C20H14O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FZTIWOBQQYPTCJ-UHFFFAOYSA-N
M.W :	318.32	Pubchem ID :	3369891
Synonyms :		Chemical Name :	[1,1':4',1''-Terphenyl]-4,4''-dicarboxylic Acid

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	91.23
TPSA :	74.6 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) :	-5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	4.23
Log Po/w (WLOGP) :	4.42
Log Po/w (MLOGP) :	3.91
Log Po/w (SILICOS-IT) :	3.92
Consensus Log Po/w :	3.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.77
Solubility :	0.00541 mg/ml ; 0.000017 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.51
Solubility :	0.00099 mg/ml ; 0.00000311 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.16
Solubility :	0.000221 mg/ml ; 0.000000693 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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