Methyl 7-nitro-1H-indazole-5-carboxylate

Introduction

CAS No. :	1823236-18-5	MDL No. :	MFCD22200934
Formula :	C9H7N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VVTDUYFVOYHADF-UHFFFAOYSA-N
M.W :	221.17	Pubchem ID :	92045588
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.2
TPSA :	100.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.14
Log Po/w (XLOGP3) :	1.23
Log Po/w (WLOGP) :	1.26
Log Po/w (MLOGP) :	0.07
Log Po/w (SILICOS-IT) :	-0.32
Consensus Log Po/w :	0.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.38 mg/ml ; 0.00625 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.251 mg/ml ; 0.00114 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.38
Solubility :	0.931 mg/ml ; 0.00421 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

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

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