CAS RN: 90411-12-4
NeochaMaejasMin B
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS90411-12-4
- Purity/Analytical Methods: >99.0%
90411-12-4 / 3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Basic Information
CAS
90411-12-4
Multi CAS
Yes
Molecular Formula
C30H22O10
Molecular Weight
542.500000
Exact Mass
542.121297
InChI
InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)29-25(27(37)23-19(35)9-17(33)11-21(23)39-29)26-28(38)24-20(36)10-18(34)12-22(24)40-30(26)14-3-7-16(32)8-4-14/h1-12,25-26,29-36H
InChIKey
RNQBLQALVMHBKH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
24
Fraction Csp3
0.13
Rotatable bonds
3
H-bond acceptors
10
H-bond donors
6
Molar refractivity
138.14
TPSA
173.98
LogP / Solubility
WLOGP
4.49
MLOGP
3.99
XLogP3
4.6
Consensus LogP
4.36
Log S (ESOL)
-6.28
Class (ESOL)
Insoluble
Log S (Ali)
-7.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.27
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)
-2.84
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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