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CAS 2131235-87-3 Physaminimin N molecular structure lightbox
CAS RN: 2131235-87-3

Physaminimin N

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260522 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2131235-87-3
  • Purity/Analytical Methods: >99.0%
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2131235-87-3 / (1R,2R,5S,6R,9S,12S,13R,18R,19R)-6-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2,18,19-trihydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-15-ene-8,14-dione

Standard CAS: 2131235-87-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2131235-87-3
Multi CAS
No
Molecular Formula
C28H36O8
Molecular Weight
500.600000
Exact Mass
500.241018
SMILES
CC1=C(C(=O)O[C@H](C1)[C@]2([C@H]3CC[C@@]4([C@@]3(CC[C@H]5[C@H]4C[C@H]([C@@]6([C@@]5(C(=O)C=CC6)C)O)O)C(=O)O2)O)C)C
InChI
InChI=1S/C28H36O8/c1-14-12-21(35-22(31)15(14)2)25(4)18-8-11-27(33)17-13-20(30)28(34)9-5-6-19(29)24(28,3)16(17)7-10-26(18,27)23(32)36-25/h5-6,16-18,20-21,30,33-34H,7-13H2,1-4H3/t16-,17+,18+,20+,21+,24-,25+,26+,27+,28-/m0/s1
InChIKey
PMJMDQQHBCVGBA-SVYXCKMUSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
8
H-bond donors
3
Molar refractivity
126.13
TPSA
130.36

LogP / Solubility

WLOGP
2.14
MLOGP
1.92
XLogP3
1.3
Consensus LogP
1.79
Log S (ESOL)
-4.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.81
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10

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