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Ziram

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Ziram
IUPAC Name: zinc;N,N-dimethylcarbamodithioate
Molecular Formula: C3H7NS2
SMILES: CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2]
Inchi: 1S/2C3H7NS2.Zn/c2*1-4(2)3(5)6;/h2*1-2H3,(H,5,6);/q;;+2/p-2
Inchi Key: DUBNHZYBDBBJHD-UHFFFAOYSA-L
Cas No: 137-30-4

Functional Group

Drug Likeness

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

Cross References

PubChem: 8722
Zinc: ZINC1693329
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 305.81
Mass (g/mol) 303.917
Molar Refractivity 67.06
Net Charge -1
HBD
HBA 0
Rt Bonds 2
Rings
TPSA 70.66
Hetero Atoms 3
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C) 240-250
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP 0.763
iLOGP -25.16
XLOGP3 1.81
WLOGP 0.76
MLOGP 0.35
ESOL Log S -2.74
ESOL Solubility (mg/ml) 0.551
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -2.91
Ali Solubility (mg/ml) 0.37
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -0.21
Silicos-IT Solubility (mg/ml) 190
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) -6.88
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.222
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.504
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