3-Methyl-1H-pyrazol-5-ol

Introduction

CAS No. :	132712-71-1	MDL No. :	MFCD00462188
Formula :	C4H6N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WGVHNCAJPFIFCR-UHFFFAOYSA-N
M.W :	98.10	Pubchem ID :	319771
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	25.58
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) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.55
Log Po/w (XLOGP3) :	0.59
Log Po/w (WLOGP) :	0.42
Log Po/w (MLOGP) :	-0.27
Log Po/w (SILICOS-IT) :	1.03
Consensus Log Po/w :	0.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.35
Solubility :	4.4 mg/ml ; 0.0448 mol/l
Class :	Very soluble
Log S (Ali) :	-1.19
Solubility :	6.33 mg/ml ; 0.0645 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.96
Solubility :	10.6 mg/ml ; 0.108 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.55

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319	Packing Group:
GHS Pictogram:

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