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CAS 128255-08-3 Pachyaximine A molecular structure lightbox
CAS RN: 128255-08-3

Pachyaximine A

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250517 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS128255-08-3
  • Purity/Analytical Methods: >99.0%
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128255-08-3 / (1S)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylethanamine

Standard CAS: 128255-08-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
128255-08-3
Multi CAS
No
Molecular Formula
C24H41NO
Molecular Weight
359.600000
Exact Mass
359.318815
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC)C)C)N(C)C
InChI
InChI=1S/C24H41NO/c1-16(25(4)5)20-9-10-21-19-8-7-17-15-18(26-6)11-13-23(17,2)22(19)12-14-24(20,21)3/h7,16,18-22H,8-15H2,1-6H3/t16-,18-,19-,20+,21-,22-,23-,24+/m0/s1
InChIKey
ZTNBSFMIFOLVCM-MCTVSQGJSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.92
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
109.14
TPSA
12.47

LogP / Solubility

WLOGP
5.53
MLOGP
4.89
XLogP3
5.6
Consensus LogP
5.34
Log S (ESOL)
-5.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.95
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)
-0.99

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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