3-(1H-Pyrazol-1-yl)propane-1,2-diol

Introduction

CAS No. :	98484-49-2	MDL No. :	MFCD11846459
Formula :	C6H10N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VYTMREOTGDDMJC-UHFFFAOYSA-N
M.W :	142.16	Pubchem ID :	18428942
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	35.43
TPSA :	58.28 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) :	-7.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.67
Log Po/w (XLOGP3) :	-1.14
Log Po/w (WLOGP) :	-0.76
Log Po/w (MLOGP) :	-1.01
Log Po/w (SILICOS-IT) :	-0.44
Consensus Log Po/w :	-0.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.18
Solubility :	95.0 mg/ml ; 0.668 mol/l
Class :	Very soluble
Log S (Ali) :	0.41
Solubility :	364.0 mg/ml ; 2.56 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.09
Solubility :	115.0 mg/ml ; 0.807 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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