(1-Methyl-1H-pyrazol-4-yl)methanol

Introduction

CAS No. :	112029-98-8	MDL No. :	MFCD01822311
Formula :	C5H8N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QSXREDPBMQKKAY-UHFFFAOYSA-N
M.W :	112.13	Pubchem ID :	11961423
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 :	1.0
Molar Refractivity :	29.62
TPSA :	38.05 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) :	-7.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.17
Log Po/w (XLOGP3) :	-0.65
Log Po/w (WLOGP) :	-0.24
Log Po/w (MLOGP) :	-0.53
Log Po/w (SILICOS-IT) :	0.19
Consensus Log Po/w :	-0.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.52
Solubility :	33.7 mg/ml ; 0.3 mol/l
Class :	Very soluble
Log S (Ali) :	0.32
Solubility :	237.0 mg/ml ; 2.11 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.57
Solubility :	30.4 mg/ml ; 0.271 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.12

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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