CAS RN: 109592-60-1
Picembrin 7-acetate
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS109592-60-1
- Purity/Analytical Methods: >99.0%
109592-60-1 / [(2S)-5-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl] acetate
JEA59260 | AKOS032948523 | B0005-160476
Basic Information
CAS
109592-60-1
Multi CAS
Yes
Molecular Formula
C17H14O5
Molecular Weight
298.290000
Exact Mass
298.084124
SMILES
CC(=O)OC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC=CC=C3)O
InChI
InChI=1S/C17H14O5/c1-10(18)21-12-7-13(19)17-14(20)9-15(22-16(17)8-12)11-5-3-2-4-6-11/h2-8,15,19H,9H2,1H3/t15-/m0/s1
InChIKey
OCRUXLYEKHXKPB-HNNXBMFYSA-N
Synonyms
JEA59260
AKOS032948523
B0005-160476
(2S)-5-Hydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-chromen-7-yl acetate
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
78.17
TPSA
72.83
LogP / Solubility
WLOGP
3.02
MLOGP
2.67
XLogP3
2.9
Consensus LogP
2.86
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.35
Class (SILICOS-IT)
Slightly 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)
-2.39
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
3
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3-(3,4-dimethoxyphenyl)-7-hydroxy-2H-chromen-2-one
- CAS RN: 109598-98-3
- Product Code: starshine_CAS109598-98-3
- Purity/Analytical method: >99.0%
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