CAS RN: 53948-07-5
ARISTOLACTAM-AII
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS53948-07-5
- Purity/Analytical Methods: >99.0%
53948-07-5 / 14-hydroxy-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one
Basic Information
CAS
53948-07-5
Multi CAS
No
Molecular Formula
C16H11NO3
Molecular Weight
265.260000
Exact Mass
265.073893
InChI
InChI=1S/C16H11NO3/c1-20-15-12(18)7-10-13-11(17-16(10)19)6-8-4-2-3-5-9(8)14(13)15/h2-7,18H,1H3,(H,17,19)
InChIKey
ZEKAIRFOYPDZNC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
14
Fraction Csp3
0.06
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
77.62
TPSA
58.56
LogP / Solubility
WLOGP
3.27
MLOGP
2.89
XLogP3
3
Consensus LogP
3.05
Log S (ESOL)
-4
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.22
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)
-2.01
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
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