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CAS 936691-46-2 Tubulysin M molecular structure lightbox
CAS RN: 936691-46-2

Tubulysin M

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2 package records0 with current stock2 grade groups
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Batchno.20250823 10mg Out of stock 30 business days Inquiry
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  • Product code: starshine_CAS936691-46-2
  • Purity/Analytical Methods: >99.0%
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936691-46-2 / (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

Standard CAS: 936691-46-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
936691-46-2
Multi CAS
Yes
Molecular Formula
C38H57N5O7S
Molecular Weight
728.000000
Exact Mass
727.397870
InChI
InChI=1S/C38H57N5O7S/c1-9-24(4)33(41-35(46)30-17-13-14-18-42(30)7)37(47)43(8)31(23(2)3)21-32(50-26(6)44)36-40-29(22-51-36)34(45)39-28(19-25(5)38(48)49)20-27-15-11-10-12-16-27/h10-12,15-16,22-25,28,30-33H,9,13-14,17-21H2,1-8H3,(H,39,45)(H,41,46)(H,48,49)/t24-,25-,28+,30+,31+,32+,33-/m0/s1
InChIKey
POBZYODNVHQLFG-ZRBKHQLFSA-N

Computed Properties

Structural Parameters

Heavy atom count
51
Aromatic heavy atom count
11
Fraction Csp3
0.63
Rotatable bonds
18
H-bond acceptors
9
H-bond donors
3
Molar refractivity
197.11
TPSA
158.24

LogP / Solubility

WLOGP
5.09
MLOGP
4.54
XLogP3
3.8
Consensus LogP
4.48
Log S (ESOL)
-6.53
Class (ESOL)
Insoluble
Log S (Ali)
-9.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.77
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)
-3.55

Drug-likeness / Medicinal Chemistry

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

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