(2,6-Dimethylphenyl)(1H-imidazol-4-yl)methanol

Introduction

CAS No. :	78892-28-1	MDL No. :	MFCD01721417
Formula :	C12H14N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OCHDQYRNWAVERA-UHFFFAOYSA-N
M.W :	202.25	Pubchem ID :	3061228
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.13
TPSA :	48.91 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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	1.64
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	3.03
Consensus Log Po/w :	1.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.54
Solubility :	0.586 mg/ml ; 0.0029 mol/l
Class :	Soluble
Log S (Ali) :	-2.28
Solubility :	1.06 mg/ml ; 0.00525 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.0
Solubility :	0.02 mg/ml ; 0.0000989 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.47

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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