CAS RN: 90001-07-3
(4-Hydroxybenzyl)phosphonic Acid
Product Availability
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3 package records3 with current stock1 grade group
- Product code: ICTH1558
- Purity/Analytical Methods: >98.0%(T)
90001-07-3 / (4-hydroxyphenyl)methylphosphonic acid
Basic Information
CAS
90001-07-3
Multi CAS
No
Molecular Formula
C7H9O4P
Molecular Weight
188.120000
Exact Mass
188.023846
InChI
InChI=1S/C7H9O4P/c8-7-3-1-6(2-4-7)5-12(9,10)11/h1-4,8H,5H2,(H2,9,10,11)
InChIKey
ZHBRSHSRMYZHLS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
3
Molar refractivity
43.85
TPSA
77.76
LogP / Solubility
WLOGP
1.07
MLOGP
0.94
XLogP3
-0.5
Consensus LogP
0.5
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-1.88
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.01
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
