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CAS 228266-41-9 Taltobulin (trifluoroacetate) molecular structure lightbox
CAS RN: 228266-41-9

Taltobulin (trifluoroacetate)

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2 package records0 with current stock2 grade groups
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Batchno.20250107 5mg / 10mg Out of stock 5-7 business days Inquiry
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Batchno.20250826 10mg Out of stock Inquiry
  • Product code: starshine_CAS228266-41-9
  • Purity/Analytical Methods: >99.0%
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228266-41-9 / (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;2,2,2-trifluoroacetic acid

Standard CAS: 228266-41-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
228266-41-9
Multi CAS
No
Molecular Formula
C29H44F3N3O6
Molecular Weight
587.700000
Exact Mass
587.318221
SMILES
CC(C)[C@@H](/C=C(\C)/C(=O)O)N(C)C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C(C)(C)C1=CC=CC=C1)NC.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C27H43N3O4.C2HF3O2/c1-17(2)20(16-18(3)25(33)34)30(10)24(32)22(26(4,5)6)29-23(31)21(28-9)27(7,8)19-14-12-11-13-15-19;3-2(4,5)1(6)7/h11-17,20-22,28H,1-10H3,(H,29,31)(H,33,34);(H,6,7)/b18-16+;/t20-,21-,22-;/m1./s1
InChIKey
SHWPCKJNFBDPFA-LPWSJWOVSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
10
H-bond acceptors
5
H-bond donors
4
Molar refractivity
150.18
TPSA
136.04

LogP / Solubility

WLOGP
4.23
MLOGP
3.77
XLogP3
4.23
Consensus LogP
4.08
Log S (ESOL)
-5.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.19
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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