CAS RN: 22384-63-0
PEDALITIN
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS22384-63-0
- Purity/Analytical Methods: >99.0%
22384-63-0 / 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxychromen-4-one
Basic Information
CAS
22384-63-0
Multi CAS
No
Molecular Formula
C16H12O7
Molecular Weight
316.260000
Exact Mass
316.058303
SMILES
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)O
InChI
InChI=1S/C16H12O7/c1-22-13-6-12-14(16(21)15(13)20)10(19)5-11(23-12)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3
InChIKey
QWUHUBDKQQPMQG-UHFFFAOYSA-N
Physical Properties
Melting Point
300 - 301 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
4
Molar refractivity
81.13
TPSA
120.36
LogP / Solubility
WLOGP
2.29
MLOGP
2.03
XLogP3
2.3
Consensus LogP
2.21
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
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)
-3.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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