Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
23417-29-0 / 6-methyl-3H-1,3-benzoxazole-2-thione
Basic Information
CAS
23417-29-0
Multi CAS
No
Molecular Formula
C8H7NOS
Molecular Weight
165.210000
Exact Mass
165.024835
SMILES
CC1=CC2=C(C=C1)NC(=S)O2
InChI
InChI=1S/C8H7NOS/c1-5-2-3-6-7(4-5)10-8(11)9-6/h2-4H,1H3,(H,9,11)
InChIKey
NUMDWMDMUXZMHA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
9
Fraction Csp3
0.12
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.14
TPSA
28.93
LogP / Solubility
WLOGP
2.8
MLOGP
2.46
XLogP3
2.1
Consensus LogP
2.45
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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