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CAS 1363160-29-5 Phrymarolin B molecular structure lightbox
CAS RN: 1363160-29-5

Phrymarolin B

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251021 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1363160-29-5
  • Purity/Analytical Methods: >99.0%
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1363160-29-5 / 5-[(3R,3aS,6S,6aR)-3-(1,3-benzodioxol-5-yloxy)-3a-hydroxy-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-6-yl]-1,3-benzodioxol-4-ol

Standard CAS: 1363160-29-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1363160-29-5
Multi CAS
No
Molecular Formula
C20H18O9
Molecular Weight
402.400000
Exact Mass
402.095082
SMILES
C1[C@@H]2[C@H](OC[C@@]2([C@H](O1)OC3=CC4=C(C=C3)OCO4)O)C5=C(C6=C(C=C5)OCO6)O
InChI
InChI=1S/C20H18O9/c21-16-11(2-4-14-18(16)28-9-26-14)17-12-6-23-19(20(12,22)7-24-17)29-10-1-3-13-15(5-10)27-8-25-13/h1-5,12,17,19,21-22H,6-9H2/t12-,17-,19-,20-/m1/s1
InChIKey
VXVSGQZUKPFANF-URGABHJQSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
9
H-bond donors
2
Molar refractivity
94.3
TPSA
105.07

LogP / Solubility

WLOGP
1.7
MLOGP
1.52
XLogP3
1.6
Consensus LogP
1.61
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.05
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)
-3.96

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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