4-Hexylbenzene-1,3-diol

Introduction

CAS No. :	136-77-6	MDL No. :	MFCD00002284
Formula :	C12H18O2	Boiling Point :	-
Linear Structure Formula :	C6H3OHOHC5H11CH2	InChI Key :	WFJIVOKAWHGMBH-UHFFFAOYSA-N
M.W :	194.27	Pubchem ID :	3610
Synonyms :	4-Hexylresorcinol;NSC 1570;Ascaryl;Ascarinol;Ascaricid;p-Hexylresorcinol;4-n-Hexylresorcinol	Chemical Name :	4-Hexylbenzene-1,3-diol

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.49
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	3.45
Log Po/w (WLOGP) :	3.22
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	3.08
Consensus Log Po/w :	2.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.21
Solubility :	0.121 mg/ml ; 0.000624 mol/l
Class :	Soluble
Log S (Ali) :	-3.98
Solubility :	0.0203 mg/ml ; 0.000104 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.66
Solubility :	0.0423 mg/ml ; 0.000218 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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