CAS RN: 848369-55-1
METHYL 6-(2-MERCAPTO-4-OXOQUINAZOLIN-3(4H)-YL)HEXANOATE
- Product code: SSC-192509
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: 1g
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
848369-55-1 / methyl 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoate
Basic Information
CAS
848369-55-1
Multi CAS
No
Molecular Formula
C15H18N2O3S
Molecular Weight
306.400000
Exact Mass
306.103814
InChI
InChI=1S/C15H18N2O3S/c1-20-13(18)9-3-2-6-10-17-14(19)11-7-4-5-8-12(11)16-15(17)21/h4-5,7-8H,2-3,6,9-10H2,1H3,(H,16,21)
InChIKey
DLRPJYDZCKNGOT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
10
Fraction Csp3
0.4
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
83.88
TPSA
64.09
LogP / Solubility
WLOGP
2.79
MLOGP
2.47
XLogP3
2.1
Consensus LogP
2.45
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.69
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)
-2.61
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
2.5
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