2-(5-Formamido-1H-pyrazol-1-yl)ethyl formate

Introduction

CAS No. :	116856-18-9	MDL No. :	MFCD09744040
Formula :	C7H9N3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ADNBFDFIEWMUBJ-UHFFFAOYSA-N
M.W :	183.17	Pubchem ID :	14996567
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.67
TPSA :	73.22 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) :	-7.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.98
Log Po/w (XLOGP3) :	-0.41
Log Po/w (WLOGP) :	-0.57
Log Po/w (MLOGP) :	-0.18
Log Po/w (SILICOS-IT) :	-0.38
Consensus Log Po/w :	-0.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.61
Solubility :	45.4 mg/ml ; 0.248 mol/l
Class :	Very soluble
Log S (Ali) :	-0.66
Solubility :	39.8 mg/ml ; 0.217 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.91
Solubility :	22.6 mg/ml ; 0.123 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.0

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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