CAS RN: 1616683-51-2
Dodovisone B
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1616683-51-2
- Purity/Analytical Methods: >99.0%
1616683-51-2 / 5,7-dihydroxy-2-[3-hydroxy-8-(4-hydroxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydrochromen-6-yl]-3,6-dimethoxychromen-4-one
Basic Information
CAS
1616683-51-2
Multi CAS
No
Molecular Formula
C27H32O9
Molecular Weight
500.500000
Exact Mass
500.204633
SMILES
CC(CCC1=CC(=CC2=C1OC(C(C2)O)(C)C)C3=C(C(=O)C4=C(O3)C=C(C(=C4O)OC)O)OC)CO
InChI
InChI=1S/C27H32O9/c1-13(12-28)6-7-14-8-15(9-16-10-19(30)27(2,3)36-23(14)16)24-26(34-5)22(32)20-18(35-24)11-17(29)25(33-4)21(20)31/h8-9,11,13,19,28-31H,6-7,10,12H2,1-5H3
InChIKey
AOOXRYIETPBDAU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
16
Fraction Csp3
0.44
Rotatable bonds
7
H-bond acceptors
9
H-bond donors
4
Molar refractivity
133.34
TPSA
138.82
LogP / Solubility
WLOGP
3.52
MLOGP
3.14
XLogP3
3.9
Consensus LogP
3.52
Log S (ESOL)
-5.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.68
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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