4,4'-(Hexa-2,4-diene-3,4-diyl)diphenol

Introduction

CAS No. :	84-17-3	MDL No. :	MFCD00050983
Formula :	C18H18O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	266.33	Pubchem ID :	-
Synonyms :	Restrol	Chemical Name :	4,4'-(Hexa-2,4-diene-3,4-diyl)diphenol

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.11
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	84.61
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	5.37
Log Po/w (WLOGP) :	4.6
Log Po/w (MLOGP) :	3.78
Log Po/w (SILICOS-IT) :	4.08
Consensus Log Po/w :	4.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.12
Solubility :	0.00202 mg/ml ; 0.00000758 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.97
Solubility :	0.000283 mg/ml ; 0.00000106 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.72
Solubility :	0.00507 mg/ml ; 0.0000191 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P280-P308+P313	UN#:	2811
Hazard Statements:	H350-H361	Packing Group:	Ⅲ
GHS Pictogram:

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