CAS RN: 1432057-64-1
Nyasicol 1,2-acetonide
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260503 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS1432057-64-1
- Purity/Analytical Methods: >99.0%
1432057-64-1 / 4-[3-[(4R,5R)-5-(3,4-dihydroxyphenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-ynyl]benzene-1,2-diol
Basic Information
CAS
1432057-64-1
Multi CAS
No
Molecular Formula
C20H20O6
Molecular Weight
356.400000
Exact Mass
356.125988
SMILES
CC1(O[C@@H]([C@H](O1)C2=CC(=C(C=C2)O)O)CC#CC3=CC(=C(C=C3)O)O)C
InChI
InChI=1S/C20H20O6/c1-20(2)25-18(5-3-4-12-6-8-14(21)16(23)10-12)19(26-20)13-7-9-15(22)17(24)11-13/h6-11,18-19,21-24H,5H2,1-2H3/t18-,19-/m1/s1
InChIKey
RPLWVTHJIPAEKA-RTBURBONSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
4
Molar refractivity
93.82
TPSA
99.38
LogP / Solubility
WLOGP
3.14
MLOGP
2.78
XLogP3
2.9
Consensus LogP
2.94
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.83
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)
-2.66
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
No
Synthetic Accessibility
3.5
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