CAS RN: 1253202-75-3
Pachysamine M
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251021 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1253202-75-3
- Purity/Analytical Methods: >99.0%
1253202-75-3 / N-[(5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide
Basic Information
CAS
1253202-75-3
Multi CAS
No
Molecular Formula
C28H44N2O2
Molecular Weight
440.700000
Exact Mass
440.340279
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC=C(C4=O)NC(=O)C=C(C)C)C)C)N(C)C
InChI
InChI=1S/C28H44N2O2/c1-17(2)16-25(31)29-24-13-15-28(5)22-12-14-27(4)20(18(3)30(6)7)10-11-21(27)19(22)8-9-23(28)26(24)32/h13,16,18-23H,8-12,14-15H2,1-7H3,(H,29,31)/t18-,19-,20+,21-,22-,23-,27+,28+/m0/s1
InChIKey
FPBGDMGTAHIUMI-ULXDPTIJSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Fraction Csp3
0.79
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
129.8
TPSA
49.41
LogP / Solubility
WLOGP
5.35
MLOGP
4.74
XLogP3
6.4
Consensus LogP
5.5
Log S (ESOL)
-5.68
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.45
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7
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