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CAS 19691-80-6 ATHIDATHION molecular structure lightbox
CAS RN: 19691-80-6

ATHIDATHION

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Batchno.20260302 10mg / 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS19691-80-6
  • Purity/Analytical Methods: >99.0%
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19691-80-6 / 3-(diethoxyphosphinothioylsulfanylmethyl)-5-methoxy-1,3,4-thiadiazol-2-one

Standard CAS: 19691-80-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
19691-80-6
Multi CAS
No
Molecular Formula
C8H15N2O4PS3
Molecular Weight
330.400000
Exact Mass
329.993157
SMILES
CCOP(=S)(OCC)SCN1C(=O)SC(=N1)OC
InChI
InChI=1S/C8H15N2O4PS3/c1-4-13-15(16,14-5-2)17-6-10-8(11)18-7(9-10)12-3/h4-6H2,1-3H3
InChIKey
QAOFKYGUSMPWNY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.75
Rotatable bonds
8
H-bond acceptors
9
Molar refractivity
78.05
TPSA
62.58

LogP / Solubility

WLOGP
2.3
MLOGP
2.04
XLogP3
3.2
Consensus LogP
2.51
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.68
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Acute Toxic Environmental Hazard
Signal
Danger
GHS Hazard Statements
H300+H310+H330 (100%): Fatal if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral] H310 (100%): Fatal in contact with skin [Danger Acute toxicity, dermal] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H330 (100%): Fatal if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P260, P262, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P361+P364, P391, P403+P233, P405, and P501

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