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

Introduction

CAS No. :	1279865-95-0	MDL No. :	N/A
Formula :	C9H9N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JBNDPDJGDUNATA-UHFFFAOYSA-N
M.W :	191.19	Pubchem ID :	69030593
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 :	2.0
Molar Refractivity :	51.78
TPSA :	81.0 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) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.12
Log Po/w (XLOGP3) :	1.06
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	1.11
Consensus Log Po/w :	0.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.04
Solubility :	1.76 mg/ml ; 0.00919 mol/l
Class :	Soluble
Log S (Ali) :	-2.35
Solubility :	0.85 mg/ml ; 0.00444 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.63
Solubility :	0.447 mg/ml ; 0.00234 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

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

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