4-Butylbenzene-1,3-diol

Introduction

CAS No. :	18979-61-8	MDL No. :	MFCD01684800
Formula :	C10H14O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CSHZYWUPJWVTMQ-UHFFFAOYSA-N
M.W :	166.22	Pubchem ID :	205912
Synonyms :	Butylresorcinol;Rucinol;4-n-Butylresorcinol	Chemical Name :	4-Butylbenzene-1,3-diol

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.88
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) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	2.34
Consensus Log Po/w :	2.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.54
Solubility :	0.484 mg/ml ; 0.00291 mol/l
Class :	Soluble
Log S (Ali) :	-2.86
Solubility :	0.229 mg/ml ; 0.00138 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.84
Solubility :	0.24 mg/ml ; 0.00144 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.4

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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