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Isoquinoline

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Isoquinoline
IUPAC Name: isoquinoline
Molecular Formula: C9H7N
SMILES: C1=CC=C2C=NC=CC2=C1
Inchi: 1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H
Inchi Key: AWJUIBRHMBBTKR-UHFFFAOYSA-N
Cas No: 119-65-3

Functional Group

Bicyclic
Pyridine

Drug Likeness

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

Cross References

PubChem: 8405
Zinc: ZINC896098
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 129.16
Mass (g/mol) 129.058
Molar Refractivity 41.74
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings 2
TPSA 12.89
Hetero Atoms 1
Heavy Atoms 10
Aromatic Heavy Atoms 10
Melting Point (°C) 27.00 to 29.00
Boiling Point (°C@760.00mm Hg) 242.00 to 243.00
Vapor Pressure (mmHg@25.00 °C) 0.051
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 2.235
iLOGP 1.66
XLOGP3 2.08
WLOGP 2.23
MLOGP 1.58
ESOL Log S -2.69
ESOL Solubility (mg/ml) 0.263
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -1.98
Ali Solubility (mg/ml) 1.35
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -3.66
Silicos-IT Solubility (mg/ml) 0.03
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.61
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.513
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.378
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
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