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CAS 59787-61-0 Cyclosporin C molecular structure lightbox
CAS RN: 59787-61-0

Cyclosporin C

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  • Product code: starshine_CAS59787-61-0
  • Purity/Analytical Methods: >99.0%
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59787-61-0 / (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-[(1R)-1-hydroxyethyl]-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(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: 59787-61-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
59787-61-0
Multi CAS
Yes
Molecular Formula
C62H111N11O13
Molecular Weight
1218.600000
Exact Mass
1217.836283
InChI
InChI=1S/C62H111N11O13/c1-25-26-27-39(14)52(76)51-56(80)66-49(42(17)74)60(84)67(18)32-47(75)68(19)43(28-33(2)3)55(79)65-48(37(10)11)61(85)69(20)44(29-34(4)5)54(78)63-40(15)53(77)64-41(16)57(81)70(21)45(30-35(6)7)58(82)71(22)46(31-36(8)9)59(83)72(23)50(38(12)13)62(86)73(51)24/h25-26,33-46,48-52,74,76H,27-32H2,1-24H3,(H,63,78)(H,64,77)(H,65,79)(H,66,80)/b26-25+/t39-,40+,41-,42-,43+,44+,45+,46+,48+,49+,50+,51+,52-/m1/s1
InChIKey
JTOKYIBTLUQVQV-QRVTZXGZSA-N

Computed Properties

Structural Parameters

Heavy atom count
86
Fraction Csp3
0.79
Rotatable bonds
15
H-bond acceptors
13
H-bond donors
6
Molar refractivity
329.83
TPSA
299.03

LogP / Solubility

WLOGP
2.24
MLOGP
2.09
XLogP3
6.9
Consensus LogP
3.74
Log S (ESOL)
-7.82
Class (ESOL)
Insoluble
Log S (Ali)
-11.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.24
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
No
Log Kp (skin permeation)
-8.56

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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