CAS RN: 55610-00-9
aristolactam-II
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250204 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS55610-00-9
- Purity/Analytical Methods: >99.0%
55610-00-9 / 3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(19),2(6),7,11,13,15,17-heptaen-9-one
Basic Information
CAS
55610-00-9
Multi CAS
No
Molecular Formula
C16H9NO3
Molecular Weight
263.250000
Exact Mass
263.058243
InChI
InChI=1S/C16H9NO3/c18-16-10-6-12-15(20-7-19-12)14-9-4-2-1-3-8(9)5-11(17-16)13(10)14/h1-6H,7H2,(H,17,18)
InChIKey
KPVDACWQNCRKTG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
14
Fraction Csp3
0.06
H-bond acceptors
3
H-bond donors
1
Molar refractivity
75.53
TPSA
47.56
LogP / Solubility
WLOGP
3.29
MLOGP
2.9
XLogP3
3.1
Consensus LogP
3.1
Log S (ESOL)
-4.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.1
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.99
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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