CAS RN: 99533-80-9
K-252A
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7 package records7 with current stock2 grade groups
- Product code: starshine_CAS99533-80-9
- Purity/Analytical Methods: >99.0%
99533-80-9 / methyl 16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate
Basic Information
CAS
99533-80-9
Multi CAS
Yes
Molecular Formula
C27H21N3O5
Molecular Weight
467.500000
Exact Mass
467.148121
InChI
InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18-,26+,27+/m1/s1
InChIKey
KOZFSFOOLUUIGY-SOLYNIJKSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
20
Fraction Csp3
0.26
Rotatable bonds
1
H-bond acceptors
7
H-bond donors
2
Molar refractivity
128.97
TPSA
94.72
LogP / Solubility
WLOGP
3.66
MLOGP
3.25
XLogP3
2.8
Consensus LogP
3.24
Log S (ESOL)
-5.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-5.85
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8.5
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- CAS RN: 99534-03-9
- Product Code: starshine_CAS99534-03-9
- Purity/Analytical method: >99.0%
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