(S)-3-(4-Hydroxyphenyl)chroman-7-ol

Introduction

CAS No. :	531-95-3	MDL No. :	MFCD00200962
Formula :	C15H14O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ADFCQWZHKCXPAJ-GFCCVEGCSA-N
M.W :	242.27	Pubchem ID :	91469
Synonyms :	Equol;4',7-Dihydroxyisoflavan;(-)-(S)-Equol, (-)-Equol, (3S)-Equol, (S)-Equol, AUS 131, Equol, S-Equol, SE 5OH;4',7-Isoflavandiol;(−)-Equol;(S)-Equol	Chemical Name :	(S)-3-(4-Hydroxyphenyl)chroman-7-ol

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	69.13
TPSA :	49.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	2.97
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	2.2
Log Po/w (SILICOS-IT) :	2.88
Consensus Log Po/w :	2.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.64
Solubility :	0.0554 mg/ml ; 0.000229 mol/l
Class :	Soluble
Log S (Ali) :	-3.68
Solubility :	0.051 mg/ml ; 0.000211 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.11
Solubility :	0.0188 mg/ml ; 0.0000774 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.94

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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