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CAS 303008-81-3 Pandamarilactonine B molecular structure lightbox
CAS RN: 303008-81-3

Pandamarilactonine B

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Batchno.20250209 1mg Out of stock Inquiry
  • Product code: starshine_CAS303008-81-3
  • Purity/Analytical Methods: >99.0%
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303008-81-3 / (5Z)-3-methyl-5-[4-[(2S)-2-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]pyrrolidin-1-yl]butylidene]furan-2-one

Standard CAS: 303008-81-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
303008-81-3
Multi CAS
Yes
Molecular Formula
C18H23NO4
Molecular Weight
317.400000
Exact Mass
317.162708
InChI
InChI=1S/C18H23NO4/c1-12-10-14(22-17(12)20)6-3-4-8-19-9-5-7-15(19)16-11-13(2)18(21)23-16/h6,10-11,15-16H,3-5,7-9H2,1-2H3/b14-6-/t15-,16+/m0/s1
InChIKey
HSICZNIIIPFAAO-VFPQPWSNSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.56
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
85.4
TPSA
55.84

LogP / Solubility

WLOGP
2.49
MLOGP
2.21
XLogP3
2.7
Consensus LogP
2.47
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.39
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5

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