Methyl 4-iodo-1H-pyrazole-3-carboxylate

Introduction

CAS No. :	136944-79-1	MDL No. :	MFCD09473436
Formula :	C5H5IN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZRVNKQJWKJVSSF-UHFFFAOYSA-N
M.W :	252.01	Pubchem ID :	15126157
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.58
TPSA :	54.98 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.24
Log Po/w (XLOGP3) :	1.05
Log Po/w (WLOGP) :	0.8
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	1.8
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) :	-2.3
Solubility :	1.26 mg/ml ; 0.00499 mol/l
Class :	Soluble
Log S (Ali) :	-1.8
Solubility :	4.04 mg/ml ; 0.016 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.27
Solubility :	1.36 mg/ml ; 0.00541 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.95

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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