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2-Naphthalenethiol

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Naphthalenethiol
IUPAC Name: naphthalene-2-thiol
Molecular Formula: C10H8S
SMILES: C1=CC=C2C=C(C=CC2=C1)S
Inchi: 1S/C10H8S/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H
Inchi Key: RFCQDOVPMUSZMN-UHFFFAOYSA-N
Cas No: 91-60-1

Functional Group

Thiols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 7058
Zinc: ZINC1680382
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 160.24
Mass (g/mol) 160.035
Molar Refractivity 51.20
Net Charge -1
HBD
HBA 0
Rt Bonds 0
Rings 2
TPSA 38.80
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 10
Melting Point (°C) 79.00 to 83.00
Boiling Point (°C@760.00mm Hg) 286.00 to 288.00
Vapor Pressure (mmHg@25.00 °C) 0.005
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 3.129
iLOGP 2.13
XLOGP3 3.11
WLOGP 3.13
MLOGP 3.61
ESOL Log S -3.47
ESOL Solubility (mg/ml) 0.055
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.59
Ali Solubility (mg/ml) 0.04
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.17
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.07
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.803
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 3.042
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 0
Estrogen Receptor Binding 1
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