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CAS 35891-70-4 MYRIOCIN molecular structure lightbox
CAS RN: 35891-70-4

MYRIOCIN

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  • Product code: starshine_CAS35891-70-4
  • Purity/Analytical Methods: >99.0%
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35891-70-4 / (2S,3R,4R)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid

Standard CAS: 35891-70-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
35891-70-4
Multi CAS
Yes
Molecular Formula
C21H39NO6
Molecular Weight
401.500000
Exact Mass
401.277738
InChI
InChI=1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+/t18-,19+,21+/m1/s1
InChIKey
ZZIKIHCNFWXKDY-GNTQXERDSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.81
Rotatable bonds
18
H-bond acceptors
6
H-bond donors
5
Molar refractivity
108.88
TPSA
141.08

LogP / Solubility

WLOGP
2.31
MLOGP
2.06
XLogP3
-0.1
Consensus LogP
1.42
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.35
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
No
Log Kp (skin permeation)
-3.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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