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CAS 133155-89-2 trapoxin A molecular structure lightbox
CAS RN: 133155-89-2

trapoxin A

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Batchno.20260119 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS133155-89-2
  • Purity/Analytical Methods: >99.0%
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133155-89-2 / (3S,6S,9S,12R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

Standard CAS: 133155-89-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
133155-89-2
Multi CAS
No
Molecular Formula
C34H42N4O6
Molecular Weight
602.700000
Exact Mass
602.310435
SMILES
C1CCN2[C@H](C1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C2=O)CC3=CC=CC=C3)CC4=CC=CC=C4)CCCCCC(=O)[C@@H]5CO5
InChI
InChI=1S/C34H42N4O6/c39-29(30-22-44-30)18-9-3-8-16-25-31(40)36-26(20-23-12-4-1-5-13-23)32(41)37-27(21-24-14-6-2-7-15-24)34(43)38-19-11-10-17-28(38)33(42)35-25/h1-2,4-7,12-15,25-28,30H,3,8-11,16-22H2,(H,35,42)(H,36,40)(H,37,41)/t25-,26-,27-,28+,30-/m0/s1
InChIKey
GXVXXETYXSPSOA-UFEOFEBPSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
3
Molar refractivity
163.27
TPSA
137.21

LogP / Solubility

WLOGP
2.24
MLOGP
2.02
XLogP3
3.4
Consensus LogP
2.55
Log S (ESOL)
-4.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.76
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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