5-(4-Hydroxyphenethyl)benzene-1,3-diol

Introduction

CAS No. :	58436-28-5	MDL No. :	MFCD25973128
Formula :	C14H14O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HITJFUSPLYBJPE-UHFFFAOYSA-N
M.W :	230.26	Pubchem ID :	185914
Synonyms :	3,4',5-Trihydroxybibenzyl;α,β-Dihydro-3,4',5-trihydroxystilbene;DHRSV	Chemical Name :	5-(4-Hydroxyphenethyl)benzene-1,3-diol

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	66.77
TPSA :	60.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	3.07
Log Po/w (WLOGP) :	2.59
Log Po/w (MLOGP) :	2.34
Log Po/w (SILICOS-IT) :	2.75
Consensus Log Po/w :	2.49

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.53
Solubility :	0.0686 mg/ml ; 0.000298 mol/l
Class :	Soluble
Log S (Ali) :	-4.01
Solubility :	0.0224 mg/ml ; 0.0000974 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.01
Solubility :	0.0227 mg/ml ; 0.0000986 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

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

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