![CAS 775351-88-7 3-[3-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-4-hydroxyphenyl]-7-hydroxy-4H-1-benzopyran-4-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/775351-88-7.gif)
CAS RN: 775351-88-7
3-[3-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-4-hydroxyphenyl]-7-hydroxy-4H-1-benzopyran-4-one
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS775351-88-7
- Purity/Analytical Methods: >99.0%
775351-88-7 / 3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyphenyl]-7-hydroxychromen-4-one
Basic Information
CAS
775351-88-7
Multi CAS
Yes
Molecular Formula
C25H26O4
Molecular Weight
390.500000
Exact Mass
390.183109
InChI
InChI=1S/C25H26O4/c1-16(2)5-4-6-17(3)7-8-19-13-18(9-12-23(19)27)22-15-29-24-14-20(26)10-11-21(24)25(22)28/h5,7,9-15,26-27H,4,6,8H2,1-3H3/b17-7+
InChIKey
ZBHUUXLHDOUMKM-REZTVBANSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
16
Fraction Csp3
0.24
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
117.38
TPSA
70.67
LogP / Solubility
WLOGP
6.11
MLOGP
5.4
XLogP3
6.3
Consensus LogP
5.94
Log S (ESOL)
-6.12
Class (ESOL)
Insoluble
Log S (Ali)
-7.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.99
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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