5-Amino-1-(2-hydroxyethyl)pyrazole

Introduction

CAS No. :	73616-27-0	MDL No. :	MFCD08063809
Formula :	C5H9N3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IHQRJCVJAUKIEP-UHFFFAOYSA-N
M.W :	127.14	Pubchem ID :	320281
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	33.86
TPSA :	64.07 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) :	-7.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.44
Log Po/w (XLOGP3) :	-0.86
Log Po/w (WLOGP) :	-0.53
Log Po/w (MLOGP) :	-0.71
Log Po/w (SILICOS-IT) :	-0.65
Consensus Log Po/w :	-0.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.37
Solubility :	54.8 mg/ml ; 0.431 mol/l
Class :	Very soluble
Log S (Ali) :	0.0
Solubility :	126.0 mg/ml ; 0.99 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.24
Solubility :	72.3 mg/ml ; 0.569 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:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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