Methyl 3-iodo-1H-indazole-6-carboxylate

Introduction

CAS No. :	885518-82-1	MDL No. :	MFCD07781616
Formula :	C9H7IN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VSXHXVGWOSYULI-UHFFFAOYSA-N
M.W :	302.07	Pubchem ID :	24728228
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.09
TPSA :	54.98 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) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	2.09
Log Po/w (WLOGP) :	1.95
Log Po/w (MLOGP) :	2.17
Log Po/w (SILICOS-IT) :	2.8
Consensus Log Po/w :	2.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.37
Solubility :	0.128 mg/ml ; 0.000423 mol/l
Class :	Soluble
Log S (Ali) :	-2.87
Solubility :	0.403 mg/ml ; 0.00133 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.93
Solubility :	0.0358 mg/ml ; 0.000119 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.01

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

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