CAS RN: 108084-47-5
4-AMINOPHENYL PHOSPHATE MONOSODIUM SALT HYDRATE
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- Product code: starshine_CAS108084-47-5
- Purity/Analytical Methods: >99.0%
108084-47-5 / sodium;(4-aminophenyl) hydrogen phosphate;hydrate
DTXSID10849568 | Sodium 4-aminophenyl hydrogen phosphate--water (1/1/1) | RefChem:380679
Basic Information
CAS
108084-47-5
Multi CAS
Yes
Molecular Formula
C6H9NNaO5P
Molecular Weight
229.100000
Exact Mass
229.011604
SMILES
C1=CC(=CC=C1N)OP(=O)(O)[O-].O.[Na+]
InChI
InChI=1S/C6H8NO4P.Na.H2O/c7-5-1-3-6(4-2-5)11-12(8,9)10;;/h1-4H,7H2,(H2,8,9,10);;1H2/q;+1;/p-1
InChIKey
XWJZNVNMMLRLJR-UHFFFAOYSA-M
Synonyms
DTXSID10849568
Sodium 4-aminophenyl hydrogen phosphate--water (1/1/1)
RefChem:380679
DTXCID40800309
4-Aminophenyl phosphate monosodium salt hydrate
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
44.92
TPSA
127.11
LogP / Solubility
WLOGP
-3.71
MLOGP
-3.26
XLogP3
-3.71
Consensus LogP
-3.56
Log S (ESOL)
0.89
Class (ESOL)
Highly soluble
Log S (Ali)
1.24
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.69
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)
-6.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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