CAS RN: 34818-83-2
4′-Demethyleucomin
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS34818-83-2
- Purity/Analytical Methods: >99.0%
34818-83-2 / (3E)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methylidene]chromen-4-one
Basic Information
CAS
34818-83-2
Multi CAS
Yes
Molecular Formula
C16H12O5
Molecular Weight
284.260000
Exact Mass
284.068473
InChI
InChI=1S/C16H12O5/c17-11-3-1-9(2-4-11)5-10-8-21-14-7-12(18)6-13(19)15(14)16(10)20/h1-7,17-19H,8H2/b10-5+
InChIKey
PKCWSPYCHMNVKB-BJMVGYQFSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
3
Molar refractivity
75.68
TPSA
86.99
LogP / Solubility
WLOGP
2.46
MLOGP
2.18
XLogP3
2.8
Consensus LogP
2.48
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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