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CAS 162650-77-3 ETHABOXAM molecular structure lightbox
CAS RN: 162650-77-3

ETHABOXAM

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Batchno.20250703 100mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS162650-77-3
  • Purity/Analytical Methods: >99.0%
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162650-77-3 / N-[cyano(thiophen-2-yl)methyl]-4-ethyl-2-(ethylamino)-1,3-thiazole-5-carboxamide

Standard CAS: 162650-77-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
162650-77-3
Multi CAS
No
Molecular Formula
C14H16N4OS2
Molecular Weight
320.400000
Exact Mass
320.076553
SMILES
CCC1=C(SC(=N1)NCC)C(=O)NC(C#N)C2=CC=CS2
InChI
InChI=1S/C14H16N4OS2/c1-3-9-12(21-14(18-9)16-4-2)13(19)17-10(8-15)11-6-5-7-20-11/h5-7,10H,3-4H2,1-2H3,(H,16,18)(H,17,19)
InChIKey
NQRFDNJEBWAUBL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
10
Fraction Csp3
0.36
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
85.79
TPSA
77.81

LogP / Solubility

WLOGP
3.19
MLOGP
2.82
XLogP3
3.3
Consensus LogP
3.1
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.11
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Health Hazard Environmental Hazard
Signal
Warning
GHS Hazard Statements
H373 (36.4%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P260, P273, P319, P391, and P501

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