4,4'-(Ethane-1,1-diyl)diphenol

Introduction

CAS No. :	2081-08-5	MDL No. :	MFCD00186869
Formula :	C14H14O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HCNHNBLSNVSJTJ-UHFFFAOYSA-N
M.W :	214.26	Pubchem ID :	608116
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	64.75
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	3.87
Log Po/w (WLOGP) :	3.25
Log Po/w (MLOGP) :	2.95
Log Po/w (SILICOS-IT) :	3.08
Consensus Log Po/w :	3.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.03
Solubility :	0.02 mg/ml ; 0.0000934 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.42
Solubility :	0.00821 mg/ml ; 0.0000383 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.21
Solubility :	0.0133 mg/ml ; 0.0000621 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.78

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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