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CAS 55134-13-9 NARASIN molecular structure lightbox
CAS RN: 55134-13-9

NARASIN

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Batchno.20250613 10mg In stock Shanghai Inquiry
Batchno.20251115 1mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS55134-13-9
  • Purity/Analytical Methods: >99.0%
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55134-13-9 / (2R)-2-[(2R,3S,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]butanoic acid

Standard CAS: 55134-13-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
55134-13-9
Multi CAS
Yes
Molecular Formula
C43H72O11
Molecular Weight
765.000000
Exact Mass
764.507463
InChI
InChI=1S/C43H72O11/c1-12-30(35(46)27(8)34(45)28(9)36-23(4)21-24(5)37(51-36)31(13-2)39(47)48)38-25(6)22-26(7)42(52-38)18-15-32(44)43(54-42)20-19-40(11,53-43)33-16-17-41(49,14-3)29(10)50-33/h15,18,23-34,36-38,44-45,49H,12-14,16-17,19-22H2,1-11H3,(H,47,48)/t23-,24-,25-,26+,27-,28-,29-,30-,31+,32+,33+,34+,36+,37+,38-,40-,41+,42-,43-/m0/s1
InChIKey
VHKXXVVRRDYCIK-CWCPJSEDSA-N

Computed Properties

Structural Parameters

Heavy atom count
54
Fraction Csp3
0.91
Rotatable bonds
12
H-bond acceptors
10
H-bond donors
4
Molar refractivity
203.19
TPSA
161.21

LogP / Solubility

WLOGP
6.43
MLOGP
5.73
XLogP3
6.2
Consensus LogP
6.12
Log S (ESOL)
-7.84
Class (ESOL)
Insoluble
Log S (Ali)
-10.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.41
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.82

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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