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Trimangol

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Trimangol
IUPAC Name: manganese(2+);N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate
Molecular Formula: C4H6MnN2S4
SMILES: C(CNC(=S)[S-])NC(=S)[S-].[Mn+2]
Inchi: 1S/C4H8N2S4.Mn/c7-3(8)5-1-2-6-4(9)10;/h1-2H2,(H2,5,7,8)(H2,6,9,10);/q;+2/p-2
Inchi Key: YKSNLCVSTHTHJA-UHFFFAOYSA-L
Cas No: 12427-38-2

Functional Group

Drug Likeness

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

Cross References

PubChem: 5075889
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 330.30
Mass (g/mol) 264.879
Molar Refractivity 57.81
Net Charge
HBD 2
HBA 8
Rt Bonds 11
Rings
TPSA 169.40
Hetero Atoms
Heavy Atoms 21
Aromatic Heavy Atoms 0
Melting Point (°C) 200 (decomposes)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C) 7.5X10-8
Vapor Density (Air =1) 1.92
Fraction Csp3 0.60
LogP
iLOGP -44.75
XLOGP3 -5.88
WLOGP -10.24
MLOGP -9.16
ESOL Log S 2.54
ESOL Solubility (mg/ml) 115000
ESOL Solubility (mol/l) 349
ESOL Class: esol_class Highly soluble
Ali Log S 2.99
Ali Solubility (mg/ml) 325000
Ali Solubility (mol/l) 984
Ali Class Highly soluble
Silicos-IT LogSw 0.09
Silicos-IT Solubility (mg/ml) 409
Silicos-IT Solubility (mol/l) 1.24
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -12.49
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.149
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.391
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
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