CAS RN: 53948-09-7
aristololactam BII
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS53948-09-7
- Purity/Analytical Methods: >99.0%
53948-09-7 / 14,15-dimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one
Basic Information
CAS
53948-09-7
Multi CAS
Yes
Molecular Formula
C17H13NO3
Molecular Weight
279.290000
Exact Mass
279.089543
InChI
InChI=1S/C17H13NO3/c1-20-13-8-11-14-12(18-17(11)19)7-9-5-3-4-6-10(9)15(14)16(13)21-2/h3-8H,1-2H3,(H,18,19)
InChIKey
YHQIYHDLBZXUON-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
14
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
82.51
TPSA
47.56
LogP / Solubility
WLOGP
3.58
MLOGP
3.16
XLogP3
3.3
Consensus LogP
3.35
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.68
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)
-1.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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Aristolactam BIII
- CAS RN: 53948-10-0
- Product Code: starshine_CAS53948-10-0
- Purity/Analytical method: >99.0%
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