Ethyl 3-hydroxy-1H-pyrazole-4-carboxylate

Introduction

CAS No. :	7251-53-8	MDL No. :	MFCD12131138
Formula :	C6H8N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PJFXDPZWCVXNQZ-UHFFFAOYSA-N
M.W :	156.14	Pubchem ID :	238933
Synonyms :		Chemical Name :	Ethyl 3-hydroxy-1H-pyrazole-4-carboxylate

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	36.7
TPSA :	75.21 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) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.95
Log Po/w (XLOGP3) :	0.96
Log Po/w (WLOGP) :	0.29
Log Po/w (MLOGP) :	-0.18
Log Po/w (SILICOS-IT) :	0.63
Consensus Log Po/w :	0.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.55
Solubility :	4.39 mg/ml ; 0.0281 mol/l
Class :	Very soluble
Log S (Ali) :	-2.13
Solubility :	1.17 mg/ml ; 0.00747 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.13
Solubility :	11.7 mg/ml ; 0.0746 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

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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