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Indane

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: Indane
IUPAC Name: 2,3-dihydro-1H-indene
Molecular Formula: C9H10
SMILES: C1CC2=CC=CC=C2C1
Inchi: 1S/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2
Inchi Key: PQNFLJBBNBOBRQ-UHFFFAOYSA-N
Cas No: 496-11-7

Functional Group

Bicyclic
Hydrocarbons

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 10326
Zinc: ZINC1680824
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 118.18
Mass (g/mol) 118.078
Molar Refractivity 39.07
Net Charge
HBD
HBA 0
Rt Bonds 0
Rings 2
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C) -51.4
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.33
LogP 2.175
iLOGP 2.09
XLOGP3 3.18
WLOGP 2.18
MLOGP 3.78
ESOL Log S -3.07
ESOL Solubility (mg/ml) 0.101
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -2.85
Ali Solubility (mg/ml) 0.17
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.17
Silicos-IT Solubility (mg/ml) 0.08
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -4.76
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.696
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.972
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0