1,3,5-Trimethyl-1H-pyrazol-4-ol

Introduction

CAS No. :	89193-22-6	MDL No. :	MFCD20441530
Formula :	C6H10N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HAJMFBQNIMHGFE-UHFFFAOYSA-N
M.W :	126.16	Pubchem ID :	12498505
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.44
TPSA :	38.05 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) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	0.68
Log Po/w (WLOGP) :	0.74
Log Po/w (MLOGP) :	0.11
Log Po/w (SILICOS-IT) :	0.72
Consensus Log Po/w :	0.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.46
Solubility :	4.36 mg/ml ; 0.0345 mol/l
Class :	Very soluble
Log S (Ali) :	-1.06
Solubility :	11.1 mg/ml ; 0.0879 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.95
Solubility :	14.0 mg/ml ; 0.111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312+P330-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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