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CAS 128255-16-3 Axillaridine A molecular structure lightbox
CAS RN: 128255-16-3

Axillaridine A

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250709 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS128255-16-3
  • Purity/Analytical Methods: >99.0%
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128255-16-3 / 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]benzamide

Standard CAS: 128255-16-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
128255-16-3
Multi CAS
No
Molecular Formula
C30H42N2O2
Molecular Weight
462.700000
Exact Mass
462.324629
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)C5=CC=CC=C5)C)C)N(C)C
InChI
InChI=1S/C30H42N2O2/c1-19(32(4)5)22-13-14-23-21-11-12-25-27(33)26(31-28(34)20-9-7-6-8-10-20)16-18-30(25,3)24(21)15-17-29(22,23)2/h6-10,16,19,21-25H,11-15,17-18H2,1-5H3,(H,31,34)/t19-,21-,22+,23-,24-,25-,29+,30+/m0/s1
InChIKey
ZMAOKPMWBVUQPK-IWDJEAQTSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
136.13
TPSA
49.41

LogP / Solubility

WLOGP
5.7
MLOGP
5.05
XLogP3
6.6
Consensus LogP
5.78
Log S (ESOL)
-6.17
Class (ESOL)
Insoluble
Log S (Ali)
-7.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.88
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7.5

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