5-(2-Methyloctan-2-yl)benzene-1,3-diol

Introduction

CAS No. :	56469-10-4	MDL No. :	MFCD03001733
Formula :	C15H24O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GWBGUJWRDDDVBI-UHFFFAOYSA-N
M.W :	236.35	Pubchem ID :	91870
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	73.79
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) :	-3.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.88
Log Po/w (XLOGP3) :	5.59
Log Po/w (WLOGP) :	4.35
Log Po/w (MLOGP) :	3.46
Log Po/w (SILICOS-IT) :	3.94
Consensus Log Po/w :	4.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.69
Solubility :	0.0048 mg/ml ; 0.0000203 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.2
Solubility :	0.000149 mg/ml ; 0.000000629 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.49
Solubility :	0.00768 mg/ml ; 0.0000325 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.93

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

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