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CAS 851536-75-9 UMiroliMus molecular structure lightbox
CAS RN: 851536-75-9

UMiroliMus

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Batchno.20260321 1mg In stock Shanghai Inquiry
  • Product code: starshine_CAS851536-75-9
  • Purity/Analytical Methods: >99.0%
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851536-75-9 / (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-(2-ethoxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

Standard CAS: 851536-75-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
851536-75-9
Multi CAS
Yes
Molecular Formula
C55H87NO14
Molecular Weight
986.300000
Exact Mass
985.612656
InChI
InChI=1S/C55H87NO14/c1-12-67-26-27-68-45-24-22-41(31-48(45)65-10)30-37(5)47-33-44(57)36(4)29-39(7)50(59)51(66-11)49(58)38(6)28-34(2)18-14-13-15-19-35(3)46(64-9)32-42-23-21-40(8)55(63,70-42)52(60)53(61)56-25-17-16-20-43(56)54(62)69-47/h13-15,18-19,29,34,36-38,40-43,45-48,50-51,59,63H,12,16-17,20-28,30-33H2,1-11H3/b15-13+,18-14+,35-19+,39-29+/t34-,36-,37-,38-,40-,41+,42+,43+,45-,46+,47+,48-,50-,51+,55-/m1/s1
InChIKey
YYSFXUWWPNHNAZ-PKJQJFMNSA-N

Computed Properties

Structural Parameters

Heavy atom count
70
Fraction Csp3
0.76
Rotatable bonds
11
H-bond acceptors
14
H-bond donors
2
Molar refractivity
265.36
TPSA
193.66

LogP / Solubility

WLOGP
7.24
MLOGP
6.47
XLogP3
6.8
Consensus LogP
6.84
Log S (ESOL)
-9.79
Class (ESOL)
Insoluble
Log S (Ali)
-12.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.4
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.59

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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