![CAS 195881-94-8 2H-IMidazole-2-thione, 5-(aMinoMethyl)-1-[(2R)-5,7-difluoro-1,2,3,4-tetrahydro-2-naphthalenyl]-1,3-dihydro- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/195881-94-8.gif)
CAS RN: 195881-94-8
2H-IMidazole-2-thione, 5-(aMinoMethyl)-1-[(2R)-5,7-difluoro-1,2,3,4-tetrahydro-2-naphthalenyl]-1,3-dihydro-
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| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260519 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS195881-94-8
- Purity/Analytical Methods: >99.0%
195881-94-8 / 4-(aminomethyl)-3-[(2R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione;hydrochloride
Basic Information
CAS
195881-94-8
Multi CAS
No
Molecular Formula
C14H16ClF2N3S
Molecular Weight
331.800000
Exact Mass
331.072153
SMILES
C1CC2=C(C[C@@H]1N3C(=CNC3=S)CN)C=C(C=C2F)F.Cl
InChI
InChI=1S/C14H15F2N3S.ClH/c15-9-3-8-4-10(1-2-12(8)13(16)5-9)19-11(6-17)7-18-14(19)20;/h3,5,7,10H,1-2,4,6,17H2,(H,18,20);1H/t10-;/m1./s1
InChIKey
DIPDUAJWNBEVOY-HNCPQSOCSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
11
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
82.18
TPSA
46.74
LogP / Solubility
WLOGP
3.43
MLOGP
3.04
XLogP3
3.43
Consensus LogP
3.3
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.91
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)
-2.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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