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CAS 485803-62-1 CORTISTATIN-8 molecular structure lightbox
CAS RN: 485803-62-1

CORTISTATIN-8

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  • Product code: starshine_CAS485803-62-1
  • Purity/Analytical Methods: >99.0%
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485803-62-1 / (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[[(2S)-pyrrolidine-2-carbonyl]amino]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

Standard CAS: 485803-62-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
485803-62-1
Multi CAS
Yes
Molecular Formula
C47H68N12O9S2
Molecular Weight
1009.300000
Exact Mass
1008.467364
InChI
InChI=1S/C47H68N12O9S2/c1-27(60)39-47(68)58-38(45(66)53-32(40(50)61)16-7-9-19-48)26-70-69-25-37(57-41(62)33-18-11-21-51-33)46(67)55-35(22-28-12-3-2-4-13-28)43(64)56-36(23-29-24-52-31-15-6-5-14-30(29)31)44(65)54-34(42(63)59-39)17-8-10-20-49/h2-6,12-15,24,27,32-39,51-52,60H,7-11,16-23,25-26,48-49H2,1H3,(H2,50,61)(H,53,66)(H,54,65)(H,55,67)(H,56,64)(H,57,62)(H,58,68)(H,59,63)/t27-,32+,33+,34+,35+,36-,37+,38+,39+/m1/s1
InChIKey
UHALUVNIZLPZSZ-BPBAYLLVSA-N

Computed Properties

Structural Parameters

Heavy atom count
70
Aromatic heavy atom count
15
Fraction Csp3
0.53
Rotatable bonds
18
H-bond acceptors
14
H-bond donors
13
Molar refractivity
268.29
TPSA
346.88

LogP / Solubility

WLOGP
-1.38
MLOGP
-1.12
Consensus LogP
-0.83
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.23
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-9.86

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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