Triphenylmethanethiol

Odors

No information available

Receptor Interaction

No receptors available

General Information

Common Name: Triphenylmethanethiol
IUPAC Name: triphenylmethanethiol
Molecular Formula: C19H16S
SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)S
Inchi: 1S/C19H16S/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,20H
Inchi Key: JQZIKLPHXXBMCA-UHFFFAOYSA-N
Cas No: 3695-77-0

Functional Group

Drug Likeness

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

Cross References

PubChem: 77281
Zinc: ZINC3860807
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 276.40
Mass (g/mol) 276.097
Molar Refractivity 88.19
Net Charge
HBD
HBA 0
Rt Bonds 3
Rings 3
TPSA 38.80
Hetero Atoms 1
Heavy Atoms 20
Aromatic Heavy Atoms 18
Melting Point (°C) 105
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.05
LogP 4.908
iLOGP 3.08
XLOGP3 4.95
WLOGP 4.80
MLOGP 5.40
ESOL Log S -5.14
ESOL Solubility (mg/ml) 0.002
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.50
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -7.59
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.47
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.111
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.299
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 1
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