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CAS 75644-90-5 DSLET molecular structure lightbox
CAS RN: 75644-90-5

DSLET

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260102 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS75644-90-5
  • Purity/Analytical Methods: >99.0%
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75644-90-5 / (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid

Standard CAS: 75644-90-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
75644-90-5
Multi CAS
Yes
Molecular Formula
C33H46N6O10
Molecular Weight
686.800000
Exact Mass
686.327542
InChI
InChI=1S/C33H46N6O10/c1-18(2)13-24(32(47)39-28(19(3)41)33(48)49)37-31(46)25(15-20-7-5-4-6-8-20)36-27(43)16-35-30(45)26(17-40)38-29(44)23(34)14-21-9-11-22(42)12-10-21/h4-12,18-19,23-26,28,40-42H,13-17,34H2,1-3H3,(H,35,45)(H,36,43)(H,37,46)(H,38,44)(H,39,47)(H,48,49)/t19-,23+,24+,25+,26-,28+/m1/s1
InChIKey
PKSODCLCMBUCPW-LVNBQDLPSA-N

Computed Properties

Structural Parameters

Heavy atom count
49
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
19
H-bond acceptors
10
H-bond donors
10
Molar refractivity
176.52
TPSA
269.51

LogP / Solubility

WLOGP
-1.94
MLOGP
-1.65
XLogP3
-3
Consensus LogP
-2.2
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.8
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)
-8.28

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7

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