5,3'-Diallyl-2,4'-dihydroxybiphenyl

Introduction

CAS No. :	35354-74-6	MDL No. :	MFCD00016674
Formula :	C18H18O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FVYXIJYOAGAUQK-UHFFFAOYSA-N
M.W :	266.33	Pubchem ID :	72303
Synonyms :	NSC 293100	Chemical Name :	5,3'-Diallyl-2,4'-dihydroxybiphenyl

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.11
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	84.14
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.96
Log Po/w (XLOGP3) :	4.98
Log Po/w (WLOGP) :	4.22
Log Po/w (MLOGP) :	3.78
Log Po/w (SILICOS-IT) :	4.99
Consensus Log Po/w :	4.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.74
Solubility :	0.00482 mg/ml ; 0.0000181 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.57
Solubility :	0.000719 mg/ml ; 0.0000027 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.47
Solubility :	0.000907 mg/ml ; 0.0000034 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

Signal Word:	Danger	Class:	9
Precautionary Statements:	P273-P280-P305+P351+P338+P310-P391-P501	UN#:	3077
Hazard Statements:	H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

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