3-(Hydroxymethyl)pyrazole

Introduction

CAS No. :	23585-49-1	MDL No. :	MFCD08436148
Formula :	C4H6N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UIEABCXJWANXFS-UHFFFAOYSA-N
M.W :	98.10	Pubchem ID :	4913243
Synonyms :		Chemical Name :	3-(Hydroxymethyl)pyrazole

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	24.72
TPSA :	48.91 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) :	-7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.58
Log Po/w (XLOGP3) :	-0.63
Log Po/w (WLOGP) :	-0.25
Log Po/w (MLOGP) :	-0.94
Log Po/w (SILICOS-IT) :	0.9
Consensus Log Po/w :	-0.07

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.51
Solubility :	30.0 mg/ml ; 0.306 mol/l
Class :	Very soluble
Log S (Ali) :	0.08
Solubility :	117.0 mg/ml ; 1.19 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.98
Solubility :	10.2 mg/ml ; 0.104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.31

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

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