rel-4,4'-((3R,4S)-Hexane-3,4-diyl)diphenol

Introduction

CAS No. :	84-16-2	MDL No. :	MFCD00068996
Formula :	C18H22O2	Boiling Point :	-
Linear Structure Formula :	HOC6H4CH(C2H5)CH(C2H5)C6H4OH	InChI Key :	PBBGSZCBWVPOOL-HDICACEKSA-N
M.W :	270.37	Pubchem ID :	192197
Synonyms :	meso-Hexestrol;Bibenzyl;Sinestrol;HSDB 2149;Erythrohexestrol;Cycloestrol;NSC 9894;Hexoestrol	Chemical Name :	rel-4,4'-((3R,4S)-Hexane-3,4-diyl)diphenol

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	83.98
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	5.17
Log Po/w (WLOGP) :	4.79
Log Po/w (MLOGP) :	3.94
Log Po/w (SILICOS-IT) :	4.4
Consensus Log Po/w :	4.19

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.89
Solubility :	0.0035 mg/ml ; 0.000013 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.77
Solubility :	0.000464 mg/ml ; 0.00000171 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.45
Solubility :	0.000968 mg/ml ; 0.00000358 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H312-H315-H319-H332	Packing Group:	N/A
GHS Pictogram:

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