CAS RN: 37239-47-7

WILFORGINE

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  • Product code: starshine_CAS37239-47-7
  • Purity/Analytical Methods: >99.0%
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37239-47-7 / [(1S,3R,18S,19R,20R,21R,22S,23R,24R,25R)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] furan-3-carboxylate

Standard CAS: 37239-47-7 Multi CAS: Yes

Basic Information

CAS
37239-47-7
Multi CAS
Yes
Molecular Formula
C41H47NO19
Molecular Weight
857.800000
Exact Mass
857.274228
InChI
InChI=1S/C41H47NO19/c1-19-11-12-27-26(10-9-14-42-27)37(50)54-17-38(7)28-29(55-21(3)44)33(57-23(5)46)40(18-53-20(2)43)34(58-24(6)47)30(59-36(49)25-13-15-52-16-25)32(60-35(19)48)39(8,51)41(40,61-38)31(28)56-22(4)45/h9-10,13-16,19,28-34,51H,11-12,17-18H2,1-8H3/t19-,28+,29+,30-,31+,32-,33+,34-,38-,39-,40+,41-/m0/s1
InChIKey
QFIYSPKZWOALMZ-GTVWHPQGSA-N

Computed Properties

Structural Parameters

Heavy atom count
61
Aromatic heavy atom count
11
Fraction Csp3
0.59
Rotatable bonds
8
H-bond acceptors
20
H-bond donors
1
Molar refractivity
197.41
TPSA
265.89

LogP / Solubility

WLOGP
1.75
MLOGP
1.62
XLogP3
1.2
Consensus LogP
1.52
Log S (ESOL)
-5.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.65
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.71

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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