Indene

Introduction

CAS No. :	95-13-6	MDL No. :	MFCD00003777
Formula :	C9H8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YBYIRNPNPLQARY-UHFFFAOYSA-N
M.W :	116.16	Pubchem ID :	7219
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.39
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-4.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	2.92
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	3.69
Log Po/w (SILICOS-IT) :	2.82
Consensus Log Po/w :	2.72

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.89
Solubility :	0.149 mg/ml ; 0.00128 mol/l
Class :	Soluble
Log S (Ali) :	-2.58
Solubility :	0.305 mg/ml ; 0.00262 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.7
Solubility :	0.23 mg/ml ; 0.00198 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.38

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P280-P301+P310-P303+P361+P353-P331-P370+P378-P403+P235-P405-P501	UN#:	3295
Hazard Statements:	H226-H304	Packing Group:	Ⅲ
GHS Pictogram:

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