CAS RN: 491647-35-9
AKOS B018090
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6 package records6 with current stock1 grade group
- Product code: starshine_CAS491647-35-9
- Purity/Analytical Methods: >99.0%
491647-35-9 / 3-[(4-bromophenoxy)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
Basic Information
CAS
491647-35-9
Multi CAS
Yes
Molecular Formula
BC11H12ORn3S
Molecular Weight
314.200000
Exact Mass
312.988450
InChI
InChI=1S/C11H12BrN3OS/c1-2-15-10(13-14-11(15)17)7-16-9-5-3-8(12)4-6-9/h3-6H,2,7H2,1H3,(H,14,17)
InChIKey
FRMXRLWOFBKLMF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
71.56
TPSA
42.84
LogP / Solubility
WLOGP
3.3
MLOGP
2.92
XLogP3
2.7
Consensus LogP
2.97
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.92
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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