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CAS 104060-61-9 Isoagarotetrol molecular structure lightbox
CAS RN: 104060-61-9

Isoagarotetrol

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  • Product code: starshine_CAS104060-61-9
  • Purity/Analytical Methods: >99.0%
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104060-61-9 / (5S,6R,7S,8R)-5,6,7,8-tetrahydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one

Agarotetrol (AHl). | SCHEMBL28220283 | 2-(2-phenylethyl)-5,6,7,8-tetrahydroxy-5,6,7,8-tetrahydrochromone

Standard CAS: 104060-61-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104060-61-9
Multi CAS
Yes
Molecular Formula
C17H18O6
Molecular Weight
318.320000
Exact Mass
318.110338
SMILES
C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)[C@@H]([C@H]([C@@H]([C@H]3O)O)O)O
InChI
InChI=1S/C17H18O6/c18-11-8-10(7-6-9-4-2-1-3-5-9)23-17-12(11)13(19)14(20)15(21)16(17)22/h1-5,8,13-16,19-22H,6-7H2/t13-,14+,15-,16+/m0/s1
InChIKey
CWMIROLCTHMEEO-XUWVNRHRSA-N
Synonyms
Agarotetrol (AHl). SCHEMBL28220283 2-(2-phenylethyl)-5,6,7,8-tetrahydroxy-5,6,7,8-tetrahydrochromone

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
4
Molar refractivity
80.76
TPSA
111.13

LogP / Solubility

WLOGP
0.23
MLOGP
0.21
XLogP3
-0.8
Consensus LogP
-0.12
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4.5

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