Ethyl 5-amino-4-bromo-1-methyl-1H-pyrazole-3-carboxylate

Introduction

CAS No. :	1174305-82-8	MDL No. :	MFCD11107473
Formula :	C7H10BrN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NSSBDZHCWARRIN-UHFFFAOYSA-N
M.W :	248.08	Pubchem ID :	33735379
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.43
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.68
TPSA :	70.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	1.13
Log Po/w (WLOGP) :	0.95
Log Po/w (MLOGP) :	0.94
Log Po/w (SILICOS-IT) :	0.51
Consensus Log Po/w :	1.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.18
Solubility :	1.65 mg/ml ; 0.00666 mol/l
Class :	Soluble
Log S (Ali) :	-2.2
Solubility :	1.58 mg/ml ; 0.00636 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.78
Solubility :	4.14 mg/ml ; 0.0167 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

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

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