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CAS 854038-96-3 Norcaesalpinin E molecular structure lightbox
CAS RN: 854038-96-3

Norcaesalpinin E

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250722 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS854038-96-3
  • Purity/Analytical Methods: >99.0%
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854038-96-3 / [(1S,4aR,6S,6aS,11aS,11bS)-4a,6-dihydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate

Standard CAS: 854038-96-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
854038-96-3
Multi CAS
Yes
Molecular Formula
C21H28O6
Molecular Weight
376.400000
Exact Mass
376.188589
InChI
InChI=1S/C21H28O6/c1-11(22)27-16-5-7-19(2,3)21(25)10-14(23)17-13(20(16,21)4)9-15-12(18(17)24)6-8-26-15/h6,8,13-14,16-17,23,25H,5,7,9-10H2,1-4H3/t13-,14-,16-,17-,20-,21+/m0/s1
InChIKey
IBALQPBIWZLHPR-SJEMMDPOSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
5
Fraction Csp3
0.71
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
2
Molar refractivity
95.97
TPSA
96.97

LogP / Solubility

WLOGP
2.5
MLOGP
2.23
XLogP3
2.1
Consensus LogP
2.28
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.31
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)
-3.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

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