6-Nitro-1H-indazol-3-amine

Introduction

CAS No. :	1027259-01-3	MDL No. :	MFCD11707246
Formula :	C7H6N4O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GUQMGUUEHIUELS-UHFFFAOYSA-N
M.W :	178.15	Pubchem ID :	53404507
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.32
TPSA :	100.52 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) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.29
Log Po/w (XLOGP3) :	1.03
Log Po/w (WLOGP) :	1.06
Log Po/w (MLOGP) :	0.16
Log Po/w (SILICOS-IT) :	-0.88
Consensus Log Po/w :	0.33

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 :	1.63 mg/ml ; 0.00913 mol/l
Class :	Soluble
Log S (Ali) :	-2.73
Solubility :	0.331 mg/ml ; 0.00186 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.93
Solubility :	2.09 mg/ml ; 0.0117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310-P311	UN#:	2811
Hazard Statements:	H301+H311+H331	Packing Group:	Ⅲ
GHS Pictogram:

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