CAS RN: 118916-57-7
Balaphonin
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS118916-57-7
- Purity/Analytical Methods: >99.0%
118916-57-7 / (E)-3-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal
DTXSID001318030 | RefChem:916689 | DTXCID101747822
Basic Information
CAS
118916-57-7
Multi CAS
Yes
Molecular Formula
C20H20O6
Molecular Weight
356.400000
Exact Mass
356.125988
SMILES
COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/C=O
InChI
InChI=1S/C20H20O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-10,15,19,22-23H,11H2,1-2H3/b4-3+/t15-,19+/m0/s1
InChIKey
GWCSSLSMGCFIFR-LNFBDUAVSA-N
Synonyms
DTXSID001318030
RefChem:916689
DTXCID101747822
(E)-3-((2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)prop-2-enal
Balanophonin
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
95.95
TPSA
85.22
LogP / Solubility
WLOGP
2.83
MLOGP
2.51
XLogP3
2
Consensus LogP
2.45
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.05
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)
-2.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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