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CAS 128855-64-1 Fargesol molecular structure lightbox
CAS RN: 128855-64-1

Fargesol

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  • Product code: starshine_CAS128855-64-1
  • Purity/Analytical Methods: >99.0%
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128855-64-1 / (S)-(3,4-dimethoxyphenyl)-[(3S,4R,5S)-5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanol

Standard CAS: 128855-64-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
128855-64-1
Multi CAS
No
Molecular Formula
C22H28O7
Molecular Weight
404.500000
Exact Mass
404.183503
SMILES
COC1=C(C=C(C=C1)[C@@H]2[C@H]([C@@H](CO2)[C@@H](C3=CC(=C(C=C3)OC)OC)O)CO)OC
InChI
InChI=1S/C22H28O7/c1-25-17-7-5-13(9-19(17)27-3)21(24)16-12-29-22(15(16)11-23)14-6-8-18(26-2)20(10-14)28-4/h5-10,15-16,21-24H,11-12H2,1-4H3/t15-,16+,21+,22+/m0/s1
InChIKey
YHXRGUWLQJECEW-LGFFLQIISA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
2
Molar refractivity
106.81
TPSA
86.61

LogP / Solubility

WLOGP
2.75
MLOGP
2.45
XLogP3
1.9
Consensus LogP
2.37
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.53
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)
-3.23

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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