CAS RN: 27876-94-4
8,8′-DIAPOCAROTENEDIOIC ACID
Product Availability
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7 package records7 with current stock2 grade groups
- Product code: starshine_CAS27876-94-4
- Purity/Analytical Methods: >99.0%
27876-94-4 / 2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid
Basic Information
CAS
27876-94-4
Multi CAS
Yes
Molecular Formula
C20H24O4
Molecular Weight
328.400000
Exact Mass
328.167459
InChI
InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+
InChIKey
PANKHBYNKQNAHN-MQQNZMFNSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Fraction Csp3
0.2
Rotatable bonds
8
H-bond acceptors
2
H-bond donors
2
Molar refractivity
97.72
TPSA
74.6
LogP / Solubility
WLOGP
4.61
MLOGP
4.07
XLogP3
5.4
Consensus LogP
4.69
Log S (ESOL)
-4.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.58
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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