3-(3,5-Dimethylphenoxy)propane-1,2-diol

Introduction

CAS No. :	59365-66-1	MDL No. :	MFCD09743813
Formula :	C11H16O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BUPIGXJCEVUNSJ-UHFFFAOYSA-N
M.W :	196.24	Pubchem ID :	230376
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.8
TPSA :	49.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	1.32
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	1.24
Log Po/w (SILICOS-IT) :	2.08
Consensus Log Po/w :	1.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.94
Solubility :	2.25 mg/ml ; 0.0114 mol/l
Class :	Very soluble
Log S (Ali) :	-1.96
Solubility :	2.13 mg/ml ; 0.0109 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.62
Solubility :	0.466 mg/ml ; 0.00238 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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