(3-methyl-1H-pyrazol-5-yl)methanol

Introduction

CAS No. :	29004-73-7	MDL No. :	MFCD06661318
Formula :	C5H8N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SYDSMFCVIJNHEN-UHFFFAOYSA-N
M.W :	112.13	Pubchem ID :	730093
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	29.68
TPSA :	48.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.95
Log Po/w (XLOGP3) :	-0.23
Log Po/w (WLOGP) :	0.06
Log Po/w (MLOGP) :	-0.53
Log Po/w (SILICOS-IT) :	1.23
Consensus Log Po/w :	0.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.79
Solubility :	18.3 mg/ml ; 0.163 mol/l
Class :	Very soluble
Log S (Ali) :	-0.34
Solubility :	51.3 mg/ml ; 0.457 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.39
Solubility :	4.55 mg/ml ; 0.0406 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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