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CAS 1449376-84-4 Phrymarolin V molecular structure lightbox
CAS RN: 1449376-84-4

Phrymarolin V

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260508 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1449376-84-4
  • Purity/Analytical Methods: >99.0%
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1449376-84-4 / (3R,3aS,6S,6aR)-6-(1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-yloxy)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol

Standard CAS: 1449376-84-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1449376-84-4
Multi CAS
No
Molecular Formula
C20H18O8
Molecular Weight
386.400000
Exact Mass
386.100168
SMILES
C1[C@@H]2[C@H](OC[C@@]2([C@H](O1)OC3=CC4=C(C=C3)OCO4)O)C5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C20H18O8/c21-20-8-23-18(11-1-3-14-16(5-11)26-9-24-14)13(20)7-22-19(20)28-12-2-4-15-17(6-12)27-10-25-15/h1-6,13,18-19,21H,7-10H2/t13-,18-,19-,20-/m1/s1
InChIKey
RXQJOTWPTKUQPD-WNISUXOKSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
8
H-bond donors
1
Molar refractivity
92.63
TPSA
84.84

LogP / Solubility

WLOGP
2
MLOGP
1.78
XLogP3
1.9
Consensus LogP
1.89
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.19
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.66

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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