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CAS 471-54-5 ISOCOLUMBIN molecular structure lightbox
CAS RN: 471-54-5

ISOCOLUMBIN

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Batchno.20260612 1mg Out of stock Inquiry
  • Product code: starshine_CAS471-54-5
  • Purity/Analytical Methods: >99.0%
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471-54-5 / (1S,2S,3S,5S,8R,11R,12S)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione

Standard CAS: 471-54-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
471-54-5
Multi CAS
Yes
Molecular Formula
C20H22O6
Molecular Weight
358.400000
Exact Mass
358.141638
InChI
InChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3/t12-,13-,14-,15-,18+,19+,20+/m0/s1
InChIKey
AALLCALQGXXWNA-DURQJQQASA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
5
Fraction Csp3
0.6
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
1
Molar refractivity
88.56
TPSA
85.97

LogP / Solubility

WLOGP
2.53
MLOGP
2.25
XLogP3
2.2
Consensus LogP
2.33
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.21
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5

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