Methyl 4-bromo-1-methyl-1H-indazole-6-carboxylate

Introduction

CAS No. :	1638759-79-1	MDL No. :	MFCD28501937
Formula :	C10H9BrN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OFWJGTGDYFQZLZ-UHFFFAOYSA-N
M.W :	269.09	Pubchem ID :	118998153
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.97
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) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	2.52
Log Po/w (WLOGP) :	2.12
Log Po/w (MLOGP) :	2.04
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	2.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.41
Solubility :	0.105 mg/ml ; 0.000391 mol/l
Class :	Soluble
Log S (Ali) :	-3.09
Solubility :	0.217 mg/ml ; 0.000808 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.4
Solubility :	0.107 mg/ml ; 0.000396 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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