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3-Methylthiopropylamine

Odors

Receptor Interaction

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

Odor Profile

Strength: very high

General Information

Common Name: 3-Methylthiopropylamine
IUPAC Name: 3-methylsulfanylpropan-1-amine
Molecular Formula: C4H11NS
SMILES: CSCCCN
Inchi: 1S/C4H11NS/c1-6-4-2-3-5/h2-5H2,1H3
Inchi Key: KKYSBGWCYXYOHA-UHFFFAOYSA-N
Cas No: 4104-45-4

Functional Group

Amines
Thiols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 77743
Zinc: ZINC1529637
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 105.20
Mass (g/mol) 105.061
Molar Refractivity 31.64
Net Charge 1
HBD 1
HBA 1
Rt Bonds 3
Rings
TPSA 51.32
Hetero Atoms 2
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 169.00 to 171.00
Vapor Pressure (mmHg@25.00 °C) 1.513
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 0.698
iLOGP 1.53
XLOGP3 0.29
WLOGP 0.70
MLOGP 0.75
ESOL Log S -0.48
ESOL Solubility (mg/ml) 35.1
ESOL Solubility (mol/l) 0.333
ESOL Class: esol_class Very soluble
Ali Log S -0.93
Ali Solubility (mg/ml) 12.4
Ali Solubility (mol/l) 0.12
Ali Class Very soluble
Silicos-IT LogSw -1.16
Silicos-IT Solubility (mg/ml) 7.23
Silicos-IT Solubility (mol/l) 0.07
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.74
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.809
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.438
Carcinogenicity (Binary) 0
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