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CAS 59926-78-2 MALFORMINC molecular structure lightbox
CAS RN: 59926-78-2

MALFORMINC

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260222 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS59926-78-2
  • Purity/Analytical Methods: >99.0%
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59926-78-2 / (2S)-2-[[(2R)-2-[[(2S)-2-[[(4S,7S)-7-amino-6-oxo-1,2,5-dithiazocane-4-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid

Standard CAS: 59926-78-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
59926-78-2
Multi CAS
Yes
Molecular Formula
C23H41N5O6S2
Molecular Weight
547.700000
Exact Mass
547.249826
InChI
InChI=1S/C23H39N5O5S2/c1-11(2)7-14-20(30)26-16-9-34-35-10-17(27-21(16)31)22(32)28-18(13(5)6)23(33)25-15(8-12(3)4)19(29)24-14/h11-18H,7-10H2,1-6H3,(H,24,29)(H,25,33)(H,26,30)(H,27,31)(H,28,32)/t14-,15+,16+,17+,18-/m0/s1
InChIKey
TZODYIWCRGWHQB-TZNCUMHOSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.78
Rotatable bonds
12
H-bond acceptors
8
H-bond donors
6
Molar refractivity
142
TPSA
179.72

LogP / Solubility

WLOGP
0.48
MLOGP
0.46
XLogP3
-0.7
Consensus LogP
0.08
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.06
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)
-5.72

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
6.5

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