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CAS 78536-36-4 EXCISANIN B molecular structure lightbox
CAS RN: 78536-36-4

EXCISANIN B

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Batchno.20250718 5mg Out of stock Inquiry
  • Product code: starshine_CAS78536-36-4
  • Purity/Analytical Methods: >99.0%
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78536-36-4 / [(16R)-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-12-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

Standard CAS: 78536-36-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
78536-36-4
Multi CAS
Yes
Molecular Formula
C22H32O6
Molecular Weight
392.500000
Exact Mass
392.219889
InChI
InChI=1S/C22H32O6/c1-10-17-12(28-11(2)23)8-14-21(5)13(20(3,4)7-6-15(21)24)9-16(25)22(14,18(10)26)19(17)27/h12-17,19,24-25,27H,1,6-9H2,2-5H3
InChIKey
VAAUVQKKXHANPM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.82
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
3
Molar refractivity
100.98
TPSA
104.06

LogP / Solubility

WLOGP
1.61
MLOGP
1.44
XLogP3
1.5
Consensus LogP
1.52
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
Class (SILICOS-IT)
Poorly 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
No
Log Kp (skin permeation)
-3.97

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
10

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