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CAS 309935-58-8 Tubulysin E molecular structure lightbox
CAS RN: 309935-58-8

Tubulysin E

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250811 10mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS309935-58-8
  • Purity/Analytical Methods: >99.0%
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309935-58-8 / 4-[[2-[1-acetyloxy-3-[butanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

Standard CAS: 309935-58-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
309935-58-8
Multi CAS
Yes
Molecular Formula
C42H63N5O9S
Molecular Weight
814.000000
Exact Mass
813.434650
InChI
InChI=1S/C42H63N5O9S/c1-9-16-36(49)55-25-47(41(52)37(27(5)10-2)45-39(51)33-19-14-15-20-46(33)8)34(26(3)4)23-35(56-29(7)48)40-44-32(24-57-40)38(50)43-31(21-28(6)42(53)54)22-30-17-12-11-13-18-30/h11-13,17-18,24,26-28,31,33-35,37H,9-10,14-16,19-23,25H2,1-8H3,(H,43,50)(H,45,51)(H,53,54)/t27-,28-,31+,33+,34+,35+,37-/m0/s1
InChIKey
SEIXESXDPXDGRK-CAPJTEJHSA-N

Computed Properties

Structural Parameters

Heavy atom count
57
Aromatic heavy atom count
11
Fraction Csp3
0.64
Rotatable bonds
22
H-bond acceptors
11
H-bond donors
3
Molar refractivity
217.05
TPSA
184.54

LogP / Solubility

WLOGP
5.76
MLOGP
5.14
XLogP3
4.6
Consensus LogP
5.17
Log S (ESOL)
-7.21
Class (ESOL)
Insoluble
Log S (Ali)
-10.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.37
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
Yes
Log Kp (skin permeation)
-3.6

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

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