CAS RN: 25211-86-3
Etidronic acid monohydrate
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS25211-86-3
- Purity/Analytical Methods: >99.0%
25211-86-3 / (1-hydroxy-1-phosphonoethyl)phosphonic acid;hydrate
Basic Information
CAS
25211-86-3
Multi CAS
No
Molecular Formula
C2H10O8P2
Molecular Weight
224.040000
Exact Mass
223.985091
SMILES
CC(O)(P(=O)(O)O)P(=O)(O)O.O
InChI
InChI=1S/C2H8O7P2.H2O/c1-2(3,10(4,5)6)11(7,8)9;/h3H,1H3,(H2,4,5,6)(H2,7,8,9);1H2
InChIKey
KKNZXUHBWLPUFN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
5
Molar refractivity
38.33
TPSA
166.79
LogP / Solubility
WLOGP
-1.82
MLOGP
-1.6
XLogP3
-1.82
Consensus LogP
-1.75
Log S (ESOL)
0.05
Class (ESOL)
Highly soluble
Log S (Ali)
-0.09
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.15
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)
-5.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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