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CAS 23720-86-7 Phrymarolin II molecular structure lightbox
CAS RN: 23720-86-7

Phrymarolin II

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251030 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS23720-86-7
  • Purity/Analytical Methods: >99.0%
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23720-86-7 / [(3S,3aR,6R,6aS)-3-(1,3-benzodioxol-5-yloxy)-6-(6-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate

Standard CAS: 23720-86-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23720-86-7
Multi CAS
No
Molecular Formula
C23H22O10
Molecular Weight
458.400000
Exact Mass
458.121297
SMILES
CC(=O)O[C@@]12CO[C@H]([C@@H]1CO[C@H]2OC3=CC4=C(C=C3)OCO4)C5=CC6=C(C=C5OC)OCO6
InChI
InChI=1S/C23H22O10/c1-12(24)33-23-9-27-21(14-6-19-20(31-11-30-19)7-17(14)25-2)15(23)8-26-22(23)32-13-3-4-16-18(5-13)29-10-28-16/h3-7,15,21-22H,8-11H2,1-2H3/t15-,21-,22-,23-/m0/s1
InChIKey
CXBGSWYZVZJURE-OBAATPRFSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
5
H-bond acceptors
10
Molar refractivity
108.73
TPSA
100.14

LogP / Solubility

WLOGP
2.58
MLOGP
2.3
XLogP3
2.5
Consensus LogP
2.46
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.38
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.69

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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