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CAS 125328-83-8 4-METHYLUMBELLIFERYL PHOSPHATE, DILITHIUM SALT molecular structure lightbox
CAS RN: 125328-83-8

4-METHYLUMBELLIFERYL PHOSPHATE, DILITHIUM SALT

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  • Product code: starshine_CAS125328-83-8
  • Purity/Analytical Methods: >99.0%
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125328-83-8 / dilithium;(4-methyl-2-oxochromen-7-yl) phosphate

Standard CAS: 125328-83-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
125328-83-8
Multi CAS
No
Molecular Formula
C10H7Li2O6P
Molecular Weight
268.100000
Exact Mass
268.030032
SMILES
[Li+].[Li+].CC1=CC(=O)OC2=C1C=CC(=C2)OP(=O)([O-])[O-]
InChI
InChI=1S/C10H9O6P.2Li/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14;;/h2-5H,1H3,(H2,12,13,14);;/q;2*+1/p-2
InChIKey
SNYWUWHQGOCFJJ-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
55.46
TPSA
102.63

LogP / Solubility

WLOGP
-5.68
MLOGP
-4.99
XLogP3
-5.68
Consensus LogP
-5.45
Log S (ESOL)
1.82
Class (ESOL)
Highly soluble
Log S (Ali)
2.35
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
3.07
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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