(2,4-Dimethoxyphenyl)methanol

Introduction

CAS No. :	7314-44-5	MDL No. :	MFCD00004614
Formula :	C9H12O3	Boiling Point :	-
Linear Structure Formula :	(CH3O)2C6H3CH2OH	InChI Key :	RNKOUSCCPHSCFE-UHFFFAOYSA-N
M.W :	168.19	Pubchem ID :	81750
Synonyms :		Chemical Name :	(2,4-Dimethoxyphenyl)methanol

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.55
TPSA :	38.69 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) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	1.51
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	0.92
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.01
Solubility :	1.66 mg/ml ; 0.00986 mol/l
Class :	Soluble
Log S (Ali) :	-1.93
Solubility :	1.97 mg/ml ; 0.0117 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.48
Solubility :	0.562 mg/ml ; 0.00334 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.35

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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