CAS RN: 618-21-3
4-Phosphonobenzoic Acid
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: ICTP2459
- Purity/Analytical Methods: >96.0%(T)(HPLC)
618-21-3 / 4-phosphonobenzoic acid
Basic Information
CAS
618-21-3
Multi CAS
No
Molecular Formula
C7H7O5P
Molecular Weight
202.100000
Exact Mass
202.003110
InChI
InChI=1S/C7H7O5P/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)
InChIKey
IEQICHVXWFGDAN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
3
Molar refractivity
45.08
TPSA
94.83
LogP / Solubility
WLOGP
0.19
MLOGP
0.17
XLogP3
-0.5
Consensus LogP
-0.05
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-1.35
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.37
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
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)
-3.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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