Ethyl 5-carbamoyl-1-methyl-1H-pyrazole-4-carboxylate

Introduction

CAS No. :	81303-52-8	MDL No. :	MFCD27923099
Formula :	C8H11N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XPBLRFVLSZIMHA-UHFFFAOYSA-N
M.W :	197.19	Pubchem ID :	71721511
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.38
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.67
TPSA :	87.21 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) :	-7.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	-0.34
Log Po/w (WLOGP) :	-0.3
Log Po/w (MLOGP) :	-0.39
Log Po/w (SILICOS-IT) :	-0.29
Consensus Log Po/w :	-0.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.85
Solubility :	27.9 mg/ml ; 0.142 mol/l
Class :	Very soluble
Log S (Ali) :	-1.03
Solubility :	18.4 mg/ml ; 0.0934 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.87
Solubility :	26.4 mg/ml ; 0.134 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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