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Olympus

Odors

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Receptor Interaction

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2D Structure
3D Conformer
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General Information

Common Name: Olympus
IUPAC Name: sodium;(1Z)-N-(2-methoxycarbonylphenyl)sulfonyl-4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carboximidate
Molecular Formula: C15H17N4NaO7S
SMILES: CCCOC1=NN(C(=O)N1C)/C(=N/S(=O)(=O)C2=CC=CC=C2C(=O)OC)/[O-].[Na+]
Inchi: 1S/C15H18N4O7S.Na/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3;/h5-8H,4,9H2,1-3H3,(H,17,21);/q;+1/p-1
Inchi Key: JRQGDDUXDKCWRF-UHFFFAOYSA-M
Cas No: 181274-15-7

Functional Group

Drug Likeness

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

Cross References

PubChem: 23670896
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 420.37
Mass (g/mol) 420.072
Molar Refractivity 92.33
Net Charge
HBD
HBA 9
Rt Bonds 8
Rings
TPSA 153.29
Hetero Atoms
Heavy Atoms 28
Aromatic Heavy Atoms 11
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.33
LogP
iLOGP -11.42
XLOGP3 2.53
WLOGP 1.26
MLOGP 1.01
ESOL Log S -3.80
ESOL Solubility (mg/ml) 0.066
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -5.40
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -2.40
Silicos-IT Solubility (mg/ml) 1.65
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -7.07
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.803
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.753
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0