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CAS 533902-29-3 LCKLSL molecular structure lightbox
CAS RN: 533902-29-3

LCKLSL

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2 package records0 with current stock1 grade group
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Batchno.20251008 1mg Out of stock Inquiry
Batchno.20250807 5mg Out of stock Inquiry
  • Product code: starshine_CAS533902-29-3
  • Purity/Analytical Methods: >99.0%
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533902-29-3 / (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid

Standard CAS: 533902-29-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
533902-29-3
Multi CAS
No
Molecular Formula
C30H57N7O8S
Molecular Weight
675.900000
Exact Mass
675.398933
InChI
InChI=1S/C30H57N7O8S/c1-16(2)11-19(32)25(39)37-24(15-46)29(43)33-20(9-7-8-10-31)26(40)34-21(12-17(3)4)27(41)36-23(14-38)28(42)35-22(30(44)45)13-18(5)6/h16-24,38,46H,7-15,31-32H2,1-6H3,(H,33,43)(H,34,40)(H,35,42)(H,36,41)(H,37,39)(H,44,45)/t19-,20-,21-,22-,23-,24-/m0/s1
InChIKey
HTBYABHLBWELKC-BTNSXGMBSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Fraction Csp3
0.8
Rotatable bonds
23
H-bond acceptors
10
H-bond donors
10
Molar refractivity
177.47
TPSA
255.07

LogP / Solubility

WLOGP
-0.99
MLOGP
-0.81
XLogP3
-2.1
Consensus LogP
-1.3
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.99
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.54

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

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