CAS RN: 1212148-58-7
Secodihydro-hydraMicroMelin B
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260130 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS1212148-58-7
- Purity/Analytical Methods: >99.0%
1212148-58-7 / 3-[5-(3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl)-2-hydroxy-4-methoxyphenyl]propanoic acid
Secodihydro-hydramicromelin B | Secodihydro-HydramMelin B | (rac)-Secodihydro-hydramicromelin B
Basic Information
CAS
1212148-58-7
Multi CAS
Yes
Molecular Formula
C15H18O8
Molecular Weight
326.300000
Exact Mass
326.100168
SMILES
CC1(C(C(OC1=O)C2=C(C=C(C(=C2)CCC(=O)O)O)OC)O)O
InChI
InChI=1S/C15H18O8/c1-15(21)13(19)12(23-14(15)20)8-5-7(3-4-11(17)18)9(16)6-10(8)22-2/h5-6,12-13,16,19,21H,3-4H2,1-2H3,(H,17,18)
InChIKey
BNLUQONOBPMVBG-UHFFFAOYSA-N
Synonyms
Secodihydro-hydramicromelin B
Secodihydro-HydramMelin B
(rac)-Secodihydro-hydramicromelin B
3-[5-(3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl)-2-hydroxy-4-methoxyphenyl]propanoic acid
Benzenepropanoic acid, 2-hydroxy-4-methoxy-5-(tetrahydro-3,4-dihydroxy-4-methyl-5-oxo-2-furanyl)-
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
4
Molar refractivity
76.08
TPSA
133.52
LogP / Solubility
WLOGP
0.13
MLOGP
0.13
XLogP3
-0.3
Consensus LogP
-0.01
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
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)
-4.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4
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