2-(5-Nitro-1H-indazol-1-yl)ethanol

Introduction

CAS No. :	1056619-14-7	MDL No. :	MFCD14708234
Formula :	C9H9N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ARJLAPREGBZGMU-UHFFFAOYSA-N
M.W :	207.19	Pubchem ID :	46835744
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.79
TPSA :	83.87 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) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.99
Log Po/w (XLOGP3) :	0.65
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	-0.13
Log Po/w (SILICOS-IT) :	-1.06
Consensus Log Po/w :	0.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	3.44 mg/ml ; 0.0166 mol/l
Class :	Very soluble
Log S (Ali) :	-1.99
Solubility :	2.13 mg/ml ; 0.0103 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.71
Solubility :	4.07 mg/ml ; 0.0196 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

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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