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CAS 120051-54-9 Meridil molecular structure lightbox
CAS RN: 120051-54-9

Meridil

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  • Product code: starshine_CAS120051-54-9
  • Purity/Analytical Methods: >99.0%
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120051-54-9 / (3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)-3-hydroxyoxolan-2-one

Meridinol | (3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)-3-hydroxyoxolan-2-one | 2(3H)-Furanone, 3,4-bis(1,3-benzodioxol-5-ylmethyl)dihydro-3-hydroxy-, (3S,4S)-

Standard CAS: 120051-54-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
120051-54-9
Multi CAS
Yes
Molecular Formula
C20H18O7
Molecular Weight
370.400000
Exact Mass
370.105253
SMILES
C1[C@@H]([C@](C(=O)O1)(CC2=CC3=C(C=C2)OCO3)O)CC4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C20H18O7/c21-19-20(22,8-13-2-4-16-18(7-13)27-11-25-16)14(9-23-19)5-12-1-3-15-17(6-12)26-10-24-15/h1-4,6-7,14,22H,5,8-11H2/t14-,20-/m0/s1
InChIKey
OTWLSQPCSOEBAY-XOBRGWDASA-N
Synonyms
Meridinol (3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)-3-hydroxyoxolan-2-one 2(3H)-Furanone, 3,4-bis(1,3-benzodioxol-5-ylmethyl)dihydro-3-hydroxy-, (3S,4S)- orb1682141 SCHEMBL31480067

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
91.94
TPSA
83.45

LogP / Solubility

WLOGP
1.83
MLOGP
1.63
XLogP3
2.9
Consensus LogP
2.12
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.07
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)
-3.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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