CAS RN: 115436-72-1

Sodium risedronate

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  • Product code: starshine_CAS115436-72-1
  • Purity/Analytical Methods: >99.0%
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115436-72-1 / sodium hydroxy-(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphinate

Risedronate sodium | Actonel | Atelvia

Standard CAS: 115436-72-1 Multi CAS: Yes

Basic Information

CAS
115436-72-1
Multi CAS
Yes
Molecular Formula
C7H10NNaO7P2
Molecular Weight
305.090000
Exact Mass
304.983020
SMILES
C1=CC(=CN=C1)CC(O)(P(=O)(O)O)P(=O)(O)[O-].[Na+]
InChI
InChI=1S/C7H11NO7P2.Na/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6;/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15);/q;+1/p-1
InChIKey
DRFDPXKCEWYIAW-UHFFFAOYSA-M
Synonyms
Risedronate sodium Actonel Atelvia Risedronate monosodium Risedronic acid monosodium salt

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
4
Molar refractivity
54.76
TPSA
151.01

LogP / Solubility

WLOGP
-4
MLOGP
-3.51
XLogP3
-4
Consensus LogP
-3.84
Log S (ESOL)
0.81
Class (ESOL)
Highly soluble
Log S (Ali)
0.83
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.2
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)
-7.42

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
2.5

Safety & Transport

Pictogram(s)
Irritant Acute Toxic
Signal
Warning Danger
GHS Hazard Statements
H302+H312+H332 (86.4%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H302 (93.2%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (86.4%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (88.6%): Harmful if inhaled [Warning Acute toxicity, inhalation] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 P203, P260, P263, P264, P270, P280, P301+P317, P318, P330, P405, and P501

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