CAS RN: 301845-97-6
simocyclinone D8
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260607 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS301845-97-6
- Purity/Analytical Methods: >99.0%
301845-97-6 / [(2R,3R,4R,6R)-3-acetyloxy-2-methyl-6-(2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraen-14-yl)oxan-4-yl] (2E,4E,6E,8E)-10-[(8-chloro-4,7-dihydroxy-2-oxochromen-3-yl)amino]-10-oxodeca-2,4,6,8-tetraenoate
Basic Information
CAS
301845-97-6
Multi CAS
Yes
Molecular Formula
C46H42CLNO18
Molecular Weight
932.300000
Exact Mass
931.209041
InChI
InChI=1S/C46H42ClNO18/c1-20-16-29(51)45(61)43(60,18-20)19-30(52)44-41(58)33-24(40(57)46(44,45)66-44)13-12-23(36(33)55)27-17-28(38(21(2)62-27)63-22(3)49)64-32(54)11-9-7-5-4-6-8-10-31(53)48-35-37(56)25-14-15-26(50)34(47)39(25)65-42(35)59/h4-16,21,27-28,30,38,41,50,52,55-56,58,60-61H,17-19H2,1-3H3,(H,48,53)/b6-4+,7-5+,10-8+,11-9+/t21-,27-,28-,30?,38-,41?,43?,44?,45?,46?/m1/s1
InChIKey
PLEGMCYXNQPJNV-TYXWGSLYSA-N
Computed Properties
Structural Parameters
Heavy atom count
66
Aromatic heavy atom count
16
Fraction Csp3
0.35
Rotatable bonds
9
H-bond acceptors
18
H-bond donors
8
Molar refractivity
227.2
TPSA
309.42
LogP / Solubility
WLOGP
3
MLOGP
2.73
XLogP3
0.9
Consensus LogP
2.21
Log S (ESOL)
-7.1
Class (ESOL)
Insoluble
Log S (Ali)
-9.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.29
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-6.27
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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