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CAS 286461-76-5 multicaulisin molecular structure lightbox
CAS RN: 286461-76-5

multicaulisin

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  • Product code: starshine_CAS286461-76-5
  • Purity/Analytical Methods: >99.0%
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286461-76-5 / 6-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-(4-methylpent-3-enyl)cyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

Standard CAS: 286461-76-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
286461-76-5
Multi CAS
Yes
Molecular Formula
C40H36O11
Molecular Weight
692.700000
Exact Mass
692.225762
InChI
InChI=1S/C40H36O11/c1-19(2)4-3-5-20-12-27(24-9-6-21(41)14-29(24)44)36(39(49)26-11-8-23(43)16-31(26)46)28(13-20)37-32(47)18-35-38(40(37)50)33(48)17-34(51-35)25-10-7-22(42)15-30(25)45/h4,6-11,13-18,27-28,36,41-47,50H,3,5,12H2,1-2H3
InChIKey
IRBDNXPVYAEOSW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
51
Aromatic heavy atom count
28
Fraction Csp3
0.2
Rotatable bonds
8
H-bond acceptors
11
H-bond donors
8
Molar refractivity
188.79
TPSA
209.12

LogP / Solubility

WLOGP
7.55
MLOGP
6.7
XLogP3
7.2
Consensus LogP
7.15
Log S (ESOL)
-8.77
Class (ESOL)
Insoluble
Log S (Ali)
-10.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.39
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.59

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
7

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