CAS RN: 91633-16-8
2,5-Dihydroxy-1,4-benzenediphosphonic acid
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: LIND887492
91633-16-8 / (2,5-dihydroxy-4-phosphonophenyl)phosphonic acid
Basic Information
CAS
91633-16-8
Multi CAS
Yes
Molecular Formula
C6H8O8P2
Molecular Weight
270.070000
Exact Mass
269.969441
InChI
InChI=1S/C6H8O8P2/c7-3-1-5(15(9,10)11)4(8)2-6(3)16(12,13)14/h1-2,7-8H,(H2,9,10,11)(H2,12,13,14)
InChIKey
OOQKJCSMVDNOHI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
6
Molar refractivity
53.13
TPSA
155.52
LogP / Solubility
WLOGP
-1.3
MLOGP
-1.13
XLogP3
-1.6
Consensus LogP
-1.34
Log S (ESOL)
-0.84
Class (ESOL)
Very soluble
Log S (Ali)
-0.84
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.58
Class (SILICOS-IT)
Very 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)
-5.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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