4,4'-Stilbenedicarboxylic acid

Introduction

CAS No. :	100-31-2	MDL No. :	MFCD00013994
Formula :	C16H12O4	Boiling Point :	No data available
Linear Structure Formula :	HO2CC6H4CHCHC6H4CO2H	InChI Key :	SBBQDUFLZGOASY-OWOJBTEDSA-N
M.W :	268.26	Pubchem ID :	5374688
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
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) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	3.24
Log Po/w (WLOGP) :	3.04
Log Po/w (MLOGP) :	3.11
Log Po/w (SILICOS-IT) :	2.88
Consensus Log Po/w :	2.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.72
Solubility :	0.0506 mg/ml ; 0.000189 mol/l
Class :	Soluble
Log S (Ali) :	-4.48
Solubility :	0.00888 mg/ml ; 0.0000331 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.75
Solubility :	0.0474 mg/ml ; 0.000177 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.96

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

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