CAS RN: 1111897-60-9
7,3′,4′-Trihydroxy-3-benzyl-2H-chroMene
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251213 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS1111897-60-9
- Purity/Analytical Methods: >99.0%
1111897-60-9 / 4-[(7-hydroxy-2H-chromen-3-yl)methyl]benzene-1,2-diol
7,3',4'-Trihydroxy-3-benzyl-2H-chromene | 4-[(7-HYDROXY-2H-CHROMEN-3-YL)METHYL]BENZENE-1,2-DIOL | 4-[(7-Hydroxy-2H-1-benzopyran-3-yl)methyl]-1,2-benzenediol
Basic Information
CAS
1111897-60-9
Multi CAS
No
Molecular Formula
C16H14O4
Molecular Weight
270.280000
Exact Mass
270.089209
SMILES
C1C(=CC2=C(O1)C=C(C=C2)O)CC3=CC(=C(C=C3)O)O
InChI
InChI=1S/C16H14O4/c17-13-3-2-12-6-11(9-20-16(12)8-13)5-10-1-4-14(18)15(19)7-10/h1-4,6-8,17-19H,5,9H2
InChIKey
HPLBTDJMPUFEPF-UHFFFAOYSA-N
Synonyms
7,3',4'-Trihydroxy-3-benzyl-2H-chromene
4-[(7-HYDROXY-2H-CHROMEN-3-YL)METHYL]BENZENE-1,2-DIOL
4-[(7-Hydroxy-2H-1-benzopyran-3-yl)methyl]-1,2-benzenediol
orb1683353
DTXSID80745402
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
3
Molar refractivity
75.05
TPSA
69.92
LogP / Solubility
WLOGP
2.82
MLOGP
2.49
XLogP3
2.7
Consensus LogP
2.67
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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