CAS RN: 1092952-62-9
7,2′,4′-Trihydroxy-5-Methoxy-3-phenylcouMarin
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- Product code: starshine_CAS1092952-62-9
- Purity/Analytical Methods: >99.0%
1092952-62-9 / 3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxychromen-2-one
7,2',4'-Trihydroxy-5-Methoxy-3-phenylcouMarin | 3-(2,4-DIHYDROXYPHENYL)-7-HYDROXY-5-METHOXYCHROMEN-2-ONE | RefChem:1074246
Basic Information
CAS
1092952-62-9
Multi CAS
No
Molecular Formula
C16H12O6
Molecular Weight
300.260000
Exact Mass
300.063388
SMILES
COC1=CC(=CC2=C1C=C(C(=O)O2)C3=C(C=C(C=C3)O)O)O
InChI
InChI=1S/C16H12O6/c1-21-14-5-9(18)6-15-12(14)7-11(16(20)22-15)10-3-2-8(17)4-13(10)19/h2-7,17-19H,1H3
InChIKey
FTOHMMMSWYNATM-UHFFFAOYSA-N
Synonyms
7,2',4'-Trihydroxy-5-Methoxy-3-phenylcouMarin
3-(2,4-DIHYDROXYPHENYL)-7-HYDROXY-5-METHOXYCHROMEN-2-ONE
RefChem:1074246
3-(2,4-Dihydroxyphenyl)-7-hydroxy-5-methoxy-2H-chromen-2-one
7,2',4'-Trihydroxy-5-methoxy-3-arylcoumarin
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
3
Molar refractivity
79.47
TPSA
100.13
LogP / Solubility
WLOGP
2.59
MLOGP
2.29
XLogP3
2.5
Consensus LogP
2.46
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4
Class (SILICOS-IT)
Poorly 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
No
Log Kp (skin permeation)
-2.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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