OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

Ferbam

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Ferbam
IUPAC Name: N,N-dimethylcarbamodithioate;iron(3+)
Molecular Formula: C9H18FeN3S6
SMILES: CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3]
Inchi: 1S/3C3H7NS2.Fe/c3*1-4(2)3(5)6;/h3*1-2H3,(H,5,6);/q;;;+3/p-3
Inchi Key: WHDGWKAJBYRJJL-UHFFFAOYSA-K
Cas No: 14484-64-1

Functional Group

Drug Likeness

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

Cross References

PubChem: 26710
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 416.49
Mass (g/mol) 415.917
Molar Refractivity 100.59
Net Charge
HBD
HBA 0
Rt Bonds 3
Rings
TPSA 105.99
Hetero Atoms
Heavy Atoms 19
Aromatic Heavy Atoms 0
Melting Point (°C) 180
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP
iLOGP -20.31
XLOGP3 2.72
WLOGP 1.14
MLOGP 0.38
ESOL Log S -3.94
ESOL Solubility (mg/ml) 0.048
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.60
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -0.21
Silicos-IT Solubility (mg/ml) 259
Silicos-IT Solubility (mol/l) 0.62
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -6.91
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.484
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.744
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