CAS RN: 163597-24-8
antcin A
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260201 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS163597-24-8
- Purity/Analytical Methods: >99.0%
163597-24-8 / (6R)-2-methyl-3-methylidene-6-[(4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
Basic Information
CAS
163597-24-8
Multi CAS
No
Molecular Formula
C29H42O4
Molecular Weight
454.600000
Exact Mass
454.308310
SMILES
C[C@H]1[C@@H]2CCC3=C([C@]2(CCC1=O)C)C(=O)C[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)C(=O)O)C
InChI
InChI=1S/C29H42O4/c1-16(18(3)27(32)33)7-8-17(2)21-11-12-23-20-9-10-22-19(4)24(30)13-14-28(22,5)26(20)25(31)15-29(21,23)6/h17-19,21-23H,1,7-15H2,2-6H3,(H,32,33)/t17-,18?,19+,21-,22+,23+,28+,29-/m1/s1
InChIKey
WTSUWKBKPMVEBO-QMHPZZQYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Fraction Csp3
0.76
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
129.54
TPSA
71.44
LogP / Solubility
WLOGP
6.4
MLOGP
5.66
XLogP3
6.2
Consensus LogP
6.09
Log S (ESOL)
-6.29
Class (ESOL)
Insoluble
Log S (Ali)
-7.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.64
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7
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