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CAS 59865-16-6 Isocyclosporin A molecular structure lightbox
CAS RN: 59865-16-6

Isocyclosporin A

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  • Product code: starshine_CAS59865-16-6
  • Purity/Analytical Methods: >99.0%
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59865-16-6 / 30-ethyl-34-hex-4-en-2-yl-4,7,10,12,15,19,25,28-octamethyl-33-(methylamino)-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

Standard CAS: 59865-16-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
59865-16-6
Multi CAS
Yes
Molecular Formula
C62H111N11O12
Molecular Weight
1202.600000
Exact Mass
1201.841368
InChI
InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52-50(63-18)56(78)66-43(26-2)58(80)68(19)33-48(74)69(20)44(29-34(3)4)55(77)67-49(38(11)12)61(83)70(21)45(30-35(5)6)54(76)64-41(16)53(75)65-42(17)57(79)71(22)46(31-36(7)8)59(81)72(23)47(32-37(9)10)60(82)73(24)51(39(13)14)62(84)85-52/h25,27,34-47,49-52,63H,26,28-33H2,1-24H3,(H,64,76)(H,65,75)(H,66,78)(H,67,77)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
InChIKey
QEKLELUAISGHEL-CGLBZJNRSA-N

Computed Properties

Structural Parameters

Heavy atom count
85
Fraction Csp3
0.79
Rotatable bonds
15
H-bond acceptors
13
H-bond donors
5
Molar refractivity
328.61
TPSA
276.59

LogP / Solubility

WLOGP
3.58
MLOGP
3.27
XLogP3
7.6
Consensus LogP
4.82
Log S (ESOL)
-8.56
Class (ESOL)
Insoluble
Log S (Ali)
-12.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.25
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)
-7.51

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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