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CAS 550-21-0 ISOTOCIN molecular structure lightbox
CAS RN: 550-21-0

ISOTOCIN

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260408 5mg / 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS550-21-0
  • Purity/Analytical Methods: >99.0%
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550-21-0 / (2S)-1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

Standard CAS: 550-21-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
550-21-0
Multi CAS
Yes
Molecular Formula
C41H63N11O12S2
Molecular Weight
966.100000
Exact Mass
965.409909
InChI
InChI=1S/C41H63N11O12S2/c1-5-20(3)32(39(62)45-16-31(44)56)51-38(61)29-8-7-13-52(29)41(64)28-19-66-65-18-24(42)34(57)46-25(14-22-9-11-23(54)12-10-22)36(59)50-33(21(4)6-2)40(63)48-27(17-53)37(60)47-26(15-30(43)55)35(58)49-28/h9-12,20-21,24-29,32-33,53-54H,5-8,13-19,42H2,1-4H3,(H2,43,55)(H2,44,56)(H,45,62)(H,46,57)(H,47,60)(H,48,63)(H,49,58)(H,50,59)(H,51,61)/t20-,21-,24-,25-,26-,27-,28-,29-,32-,33?/m0/s1
InChIKey
XMINXPSYULINQV-WZONHCQSSA-N

Computed Properties

Structural Parameters

Heavy atom count
66
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
15
H-bond acceptors
15
H-bond donors
12
Molar refractivity
243.03
TPSA
376.67

LogP / Solubility

WLOGP
-3.88
MLOGP
-3.32
XLogP3
-1.9
Consensus LogP
-3.03
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.52
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)
-11.37

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
10

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