2,3-Dihydro-1H-indene

Introduction

CAS No. :	496-11-7	MDL No. :	MFCD00003795
Formula :	C9H10	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PQNFLJBBNBOBRQ-UHFFFAOYSA-N
M.W :	118.18	Pubchem ID :	10326
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.07
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) :	-4.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	3.18
Log Po/w (WLOGP) :	2.18
Log Po/w (MLOGP) :	3.78
Log Po/w (SILICOS-IT) :	3.23
Consensus Log Po/w :	2.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.07
Solubility :	0.101 mg/ml ; 0.000852 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.167 mg/ml ; 0.00141 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.17
Solubility :	0.079 mg/ml ; 0.000668 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.07

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P301+P310+P331	UN#:	3295
Hazard Statements:	H226-H304	Packing Group:	Ⅲ
GHS Pictogram:

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