(3-Methoxyphenyl)methanol

Introduction

CAS No. :	6971-51-3	MDL No. :	MFCD00004637
Formula :	C8H10O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IIGNZLVHOZEOPV-UHFFFAOYSA-N
M.W :	138.16	Pubchem ID :	81437
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.06
TPSA :	29.46 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) :	-9.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	-3.61
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	0.45

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.27
Solubility :	2550.0 mg/ml ; 18.4 mol/l
Class :	Highly soluble
Log S (Ali) :	3.58
Solubility :	521000.0 mg/ml ; 3770.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.33
Solubility :	0.654 mg/ml ; 0.00473 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.03

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

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