4-(3-Hydroxypropyl)-2-methoxyphenol

Introduction

CAS No. :	2305-13-7	MDL No. :	MFCD00016571
Formula :	C10H14O3	Boiling Point :	-
Linear Structure Formula :	C6H5C2H2CH2OHO2CH4	InChI Key :	MWOMNLDJNQWJMK-UHFFFAOYSA-N
M.W :	182.22	Pubchem ID :	16822
Synonyms :		Chemical Name :	4-(3-Hydroxypropyl)-2-methoxyphenol

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.7
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) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	1.13
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	1.88
Consensus Log Po/w :	1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	3.17 mg/ml ; 0.0174 mol/l
Class :	Very soluble
Log S (Ali) :	-1.77
Solubility :	3.11 mg/ml ; 0.0171 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.59
Solubility :	0.469 mg/ml ; 0.00258 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.43

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

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