CAS RN: 1620921-68-7
4′,4”’-Di-O-methylisochamaejasmin
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1620921-68-7
- Purity/Analytical Methods: >99.0%
1620921-68-7 / (2S,3R)-3-[(2R,3S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
Basic Information
CAS
1620921-68-7
Multi CAS
No
Molecular Formula
C32H26O10
Molecular Weight
570.500000
Exact Mass
570.152597
SMILES
COC1=CC=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)OC
InChI
InChI=1S/C32H26O10/c1-39-19-7-3-15(4-8-19)31-27(29(37)25-21(35)11-17(33)13-23(25)41-31)28-30(38)26-22(36)12-18(34)14-24(26)42-32(28)16-5-9-20(40-2)10-6-16/h3-14,27-28,31-36H,1-2H3/t27-,28+,31+,32-
InChIKey
BTCICADMSGBCKA-COWFKMKXSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
24
Fraction Csp3
0.19
Rotatable bonds
5
H-bond acceptors
10
H-bond donors
4
Molar refractivity
147.91
TPSA
151.98
LogP / Solubility
WLOGP
5.09
MLOGP
4.53
XLogP3
5.3
Consensus LogP
4.97
Log S (ESOL)
-6.68
Class (ESOL)
Insoluble
Log S (Ali)
-7.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.19
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)
-2.59
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7.5
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