2-Iodo-9H-fluorene

Introduction

CAS No. :	2523-42-4	MDL No. :	MFCD00019049
Formula :	C13H9I	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VNYQUOAQPXGXQO-UHFFFAOYSA-N
M.W :	292.12	Pubchem ID :	224094
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.61
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	4.83
Log Po/w (WLOGP) :	3.86
Log Po/w (MLOGP) :	4.54
Log Po/w (SILICOS-IT) :	4.95
Consensus Log Po/w :	4.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.33
Solubility :	0.00137 mg/ml ; 0.0000047 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.56
Solubility :	0.00798 mg/ml ; 0.0000273 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.13
Solubility :	0.000218 mg/ml ; 0.000000745 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

Signal Word:	Danger	Class:	9
Precautionary Statements:	P280-P305+P351+P338+P310	UN#:	3077
Hazard Statements:	H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

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