1,3-Dimethyl-1H-pyrazol-4-ol

Introduction

CAS No. :	85985-66-6	MDL No. :	MFCD23110698
Formula :	C5H8N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XVUBEOHZTPQLCM-UHFFFAOYSA-N
M.W :	112.13	Pubchem ID :	18713388
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.48
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) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.11
Log Po/w (XLOGP3) :	0.28
Log Po/w (WLOGP) :	0.43
Log Po/w (MLOGP) :	-0.27
Log Po/w (SILICOS-IT) :	0.32
Consensus Log Po/w :	0.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.17
Solubility :	7.51 mg/ml ; 0.067 mol/l
Class :	Very soluble
Log S (Ali) :	-0.64
Solubility :	25.6 mg/ml ; 0.229 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.55
Solubility :	31.7 mg/ml ; 0.282 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

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

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