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CAS 205304-87-6 Tubulysin B molecular structure lightbox
CAS RN: 205304-87-6

Tubulysin B

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2 package records0 with current stock2 grade groups
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Batchno.20260504 1mg Out of stock 5-7 business days Inquiry
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  • Product code: starshine_CAS205304-87-6
  • Purity/Analytical Methods: >99.0%
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205304-87-6 / (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid

Standard CAS: 205304-87-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
205304-87-6
Multi CAS
No
Molecular Formula
C42H63N5O10S
Molecular Weight
830.000000
Exact Mass
829.429564
SMILES
CCCC(=O)OCN([C@H](C[C@H](C1=NC(=CS1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C[C@H](C)C(=O)O)OC(=O)C)C(C)C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]3CCCCN3C
InChI
InChI=1S/C42H63N5O10S/c1-9-13-36(50)56-24-47(41(53)37(26(5)10-2)45-39(52)33-14-11-12-19-46(33)8)34(25(3)4)22-35(57-28(7)48)40-44-32(23-58-40)38(51)43-30(20-27(6)42(54)55)21-29-15-17-31(49)18-16-29/h15-18,23,25-27,30,33-35,37,49H,9-14,19-22,24H2,1-8H3,(H,43,51)(H,45,52)(H,54,55)/t26-,27-,30+,33+,34+,35+,37-/m0/s1
InChIKey
HWCIETDQUHYHGQ-YHVCZDCZSA-N

Computed Properties

Structural Parameters

Heavy atom count
58
Aromatic heavy atom count
11
Fraction Csp3
0.64
Rotatable bonds
22
H-bond acceptors
12
H-bond donors
4
Molar refractivity
218.71
TPSA
204.77

LogP / Solubility

WLOGP
5.46
MLOGP
4.88
XLogP3
4.2
Consensus LogP
4.85
Log S (ESOL)
-7.12
Class (ESOL)
Insoluble
Log S (Ali)
-10.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.23
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)
-3.9

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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