CAS RN: 254886-77-6
Kushenol X
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS254886-77-6
- Purity/Analytical Methods: >99.0%
254886-77-6 / (2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one
Basic Information
CAS
254886-77-6
Multi CAS
No
Molecular Formula
C25H28O7
Molecular Weight
440.500000
Exact Mass
440.183503
SMILES
CC(=CCC(CC1=C2C(=C(C=C1O)O)C(=O)[C@@H]([C@H](O2)C3=C(C=C(C=C3)O)O)O)C(=C)C)C
InChI
InChI=1S/C25H28O7/c1-12(2)5-6-14(13(3)4)9-17-19(28)11-20(29)21-22(30)23(31)25(32-24(17)21)16-8-7-15(26)10-18(16)27/h5,7-8,10-11,14,23,25-29,31H,3,6,9H2,1-2,4H3/t14?,23-,25+/m0/s1
InChIKey
ZJRPDIPXWGIHRB-SBCNVUAESA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
5
Molar refractivity
119.31
TPSA
127.45
LogP / Solubility
WLOGP
4.28
MLOGP
3.79
XLogP3
5.2
Consensus LogP
4.42
Log S (ESOL)
-5.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.79
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.37
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
4
