CAS RN: 86303-22-2
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260423 | 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS86303-22-2
- Purity/Analytical Methods: >99.0%
86303-22-2 / 2,3,4,5,6-pentahydroxy-N-[3-[3-(2,3,4,5,6-pentahydroxyhexanoylamino)propyl-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl]amino]propyl]hexanamide
Basic Information
CAS
86303-22-2
Multi CAS
Yes
Molecular Formula
C42H75N3O16
Molecular Weight
878.100000
Exact Mass
877.514733
InChI
InChI=1S/C42H75N3O16/c1-21(24-7-8-25-32-26(18-30(52)42(24,25)3)41(2)11-10-23(48)16-22(41)17-27(32)49)6-9-31(53)45(14-4-12-43-39(60)37(58)35(56)33(54)28(50)19-46)15-5-13-44-40(61)38(59)36(57)34(55)29(51)20-47/h21-30,32-38,46-52,54-59H,4-20H2,1-3H3,(H,43,60)(H,44,61)/t21-,22+,23-,24-,25+,26+,27-,28-,29-,30+,32+,33-,34-,35+,36+,37-,38-,41+,42-/m1/s1
InChIKey
ZWEVPYNPHSPIFU-AUGHYPCGSA-N
Computed Properties
Structural Parameters
Heavy atom count
61
Fraction Csp3
0.93
Rotatable bonds
22
H-bond acceptors
16
H-bond donors
15
Molar refractivity
216.46
TPSA
341.5
LogP / Solubility
WLOGP
-3.92
MLOGP
-3.37
XLogP3
-3.5
Consensus LogP
-3.6
Log S (ESOL)
-1.36
Class (ESOL)
Soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.75
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-10.86
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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