2-Nitro-9H-fluorene

Introduction

CAS No. :	607-57-8	MDL No. :	MFCD00001117
Formula :	C13H9NO2	Boiling Point :	-
Linear Structure Formula :	O2NC6H3CH2C6H4	InChI Key :	XFOHWECQTFIEIX-UHFFFAOYSA-N
M.W :	211.22	Pubchem ID :	11831
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.71
TPSA :	45.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	3.37
Log Po/w (WLOGP) :	3.17
Log Po/w (MLOGP) :	2.35
Log Po/w (SILICOS-IT) :	1.74
Consensus Log Po/w :	2.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.76
Solubility :	0.0366 mg/ml ; 0.000173 mol/l
Class :	Soluble
Log S (Ali) :	-4.01
Solubility :	0.0206 mg/ml ; 0.0000976 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.57
Solubility :	0.00565 mg/ml ; 0.0000267 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.3

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P202-P264-P270-P280-P301+P312-P308+P313-P330-P403-P501	UN#:	3077
Hazard Statements:	H411-H302-H350	Packing Group:	Ⅲ
GHS Pictogram:

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