Diphenolic acid

Introduction

CAS No. :	126-00-1	MDL No. :	MFCD00002800
Formula :	C17H18O4	Boiling Point :	-
Linear Structure Formula :	CH3C(C6H4OH)2CH2CH2COOH	InChI Key :	VKOUCJUTMGHNOR-UHFFFAOYSA-N
M.W :	286.32	Pubchem ID :	67174
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	80.82
TPSA :	77.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.29
Log Po/w (XLOGP3) :	3.33
Log Po/w (WLOGP) :	3.27
Log Po/w (MLOGP) :	2.7
Log Po/w (SILICOS-IT) :	2.96
Consensus Log Po/w :	2.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.81
Solubility :	0.0448 mg/ml ; 0.000156 mol/l
Class :	Soluble
Log S (Ali) :	-4.64
Solubility :	0.00656 mg/ml ; 0.0000229 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.38
Solubility :	0.012 mg/ml ; 0.0000419 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.23

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

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