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CAS 79217-60-0 CYCLOSPORINE molecular structure lightbox
CAS RN: 79217-60-0

CYCLOSPORINE

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  • Product code: starshine_CAS79217-60-0
  • Purity/Analytical Methods: >99.0%
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79217-60-0 / 30-ethyl-33-(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: 79217-60-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
79217-60-0
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(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41?,42?,43?,44?,45?,46?,47?,49?,50?,51?,52-/m1/s1
InChIKey
PMATZTZNYRCHOR-KMSBSJHKSA-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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