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CAS 143205-42-9 (melle-4)cyclosporin molecular structure lightbox
CAS RN: 143205-42-9

(melle-4)cyclosporin

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Batchno.20250601 1mg / 5mg Out of stock 5-7 business days Inquiry
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  • Product code: starshine_CAS143205-42-9
  • Purity/Analytical Methods: >99.0%
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143205-42-9 / (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-24-[(2S)-butan-2-yl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

Standard CAS: 143205-42-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
143205-42-9
Multi CAS
No
Molecular Formula
C62H111N11O12
Molecular Weight
1202.600000
Exact Mass
1201.841368
SMILES
CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)[C@@H](C)CC)C)C
InChI
InChI=1S/C62H111N11O12/c1-25-28-29-40(15)52(75)51-56(79)65-43(27-3)58(81)67(18)33-47(74)71(22)50(39(14)26-2)55(78)66-48(37(10)11)61(84)68(19)44(30-34(4)5)54(77)63-41(16)53(76)64-42(17)57(80)69(20)45(31-35(6)7)59(82)70(21)46(32-36(8)9)60(83)72(23)49(38(12)13)62(85)73(51)24/h25,28,34-46,48-52,75H,26-27,29-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b28-25+/t39-,40+,41-,42+,43-,44-,45-,46-,48-,49-,50-,51-,52+/m0/s1
InChIKey
RPJPZDVUUKWPGT-FOIHOXPVSA-N

Computed Properties

Structural Parameters

Heavy atom count
85
Fraction Csp3
0.79
Rotatable bonds
15
H-bond acceptors
12
H-bond donors
5
Molar refractivity
328.44
TPSA
278.8

LogP / Solubility

WLOGP
3.27
MLOGP
3
XLogP3
7.5
Consensus LogP
4.59
Log S (ESOL)
-8.37
Class (ESOL)
Insoluble
Log S (Ali)
-11.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.99
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-7.74

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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