Methyl 4-iodo-1-methyl-1H-pyrazole-5-carboxylate

Introduction

CAS No. :	75092-26-1	MDL No. :	MFCD01459851
Formula :	C6H7IN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OTYGSOJERQNQFY-UHFFFAOYSA-N
M.W :	266.04	Pubchem ID :	673644
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.49
TPSA :	44.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	1.07
Log Po/w (WLOGP) :	0.81
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	1.16
Consensus Log Po/w :	1.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	1.14 mg/ml ; 0.00429 mol/l
Class :	Soluble
Log S (Ali) :	-1.59
Solubility :	6.87 mg/ml ; 0.0258 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.82
Solubility :	3.98 mg/ml ; 0.015 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:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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