CAS RN: 1631711-77-7
Coretinphencone
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260502 | 10mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1631711-77-7
- Purity/Analytical Methods: >99.0%
1631711-77-7 / 1-[2,3-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
Basic Information
CAS
1631711-77-7
Multi CAS
No
Molecular Formula
C14H18O9
Molecular Weight
330.290000
Exact Mass
330.095082
SMILES
CC(=O)C1=C(C(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
InChI
InChI=1S/C14H18O9/c1-5(16)6-2-3-7(10(18)9(6)17)22-14-13(21)12(20)11(19)8(4-15)23-14/h2-3,8,11-15,17-21H,4H2,1H3/t8-,11-,12+,13-,14-/m1/s1
InChIKey
IYOWHSWFFIPSDK-LNNRFACYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
6
Molar refractivity
74.17
TPSA
156.91
LogP / Solubility
WLOGP
-1.52
MLOGP
-1.32
XLogP3
-0.8
Consensus LogP
-1.21
Log S (ESOL)
-0.86
Class (ESOL)
Very soluble
Log S (Ali)
-1.17
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.02
Class (SILICOS-IT)
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)
-5.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
5
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