CAS RN: 96566-25-5
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- Product code: starshine_CAS96566-25-5
- Purity/Analytical Methods: >99.0%
96566-25-5 / 6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid
Basic Information
CAS
96566-25-5
Multi CAS
No
Molecular Formula
C28H34O8
Molecular Weight
498.600000
Exact Mass
498.225368
InChI
InChI=1S/C28H34O8/c1-4-8-21-23(12-10-20(17(2)29)27(21)31)34-13-6-5-7-14-35-26-16-25-19(15-22(26)18(3)30)9-11-24(36-25)28(32)33/h10,12,15-16,24,31H,4-9,11,13-14H2,1-3H3,(H,32,33)
InChIKey
FGGYJWZYDAROFF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
12
Fraction Csp3
0.46
Rotatable bonds
13
H-bond acceptors
7
H-bond donors
2
Molar refractivity
133.77
TPSA
119.36
LogP / Solubility
WLOGP
5.16
MLOGP
4.57
XLogP3
5.5
Consensus LogP
5.08
Log S (ESOL)
-5.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.74
Class (SILICOS-IT)
Insoluble
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)
-2.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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