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CAS 286852-20-8 Cyclosporin A-Derivative 1 Free base molecular structure lightbox
CAS RN: 286852-20-8

Cyclosporin A-Derivative 1 Free base

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250314 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS286852-20-8
  • Purity/Analytical Methods: >99.0%
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286852-20-8 / methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoyl]-methylamino]acetate

Standard CAS: 286852-20-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
286852-20-8
Multi CAS
Yes
Molecular Formula
C65H117N11O14
Molecular Weight
1276.700000
Exact Mass
1275.878147
InChI
InChI=1S/C65H117N11O14/c1-27-29-30-42(15)55(90-45(18)77)54(59(82)69-46(28-2)61(84)71(20)35-51(78)89-26)76(25)65(88)53(41(13)14)75(24)63(86)50(34-39(9)10)74(23)62(85)49(33-38(7)8)73(22)60(83)44(17)68-56(79)43(16)67-58(81)48(32-37(5)6)72(21)64(87)52(40(11)12)70-57(80)47(66-19)31-36(3)4/h27,29,36-44,46-50,52-55,66H,28,30-35H2,1-26H3,(H,67,81)(H,68,79)(H,69,82)(H,70,80)/b29-27+/t42-,43+,44-,46+,47+,48+,49+,50+,52+,53+,54+,55-/m1/s1
InChIKey
PSOOLRRRIPXEQE-VFELDGILSA-N

Computed Properties

Structural Parameters

Heavy atom count
90
Fraction Csp3
0.78
Rotatable bonds
38
H-bond acceptors
15
H-bond donors
5
Molar refractivity
346.3
TPSA
302.89

LogP / Solubility

WLOGP
3.76
MLOGP
3.44
XLogP3
7.7
Consensus LogP
4.97
Log S (ESOL)
-7.62
Class (ESOL)
Insoluble
Log S (Ali)
-12.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.64
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)
-7.84

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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