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CAS 155453-10-4 Tiludronate disodium hemihydrate molecular structure lightbox
CAS RN: 155453-10-4

Tiludronate disodium hemihydrate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250221 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS155453-10-4
  • Purity/Analytical Methods: >99.0%
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155453-10-4 / tetrasodium;bis([(4-chlorophenyl)sulfanyl-[hydroxy(oxido)phosphoryl]methyl]-hydroxyphosphinate);hydrate

Standard CAS: 155453-10-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
155453-10-4
Multi CAS
No
Molecular Formula
C14H16Cl2Na4O13P4S2
Molecular Weight
743.200000
Exact Mass
741.795063
SMILES
C1=CC(=CC=C1SC(P(=O)(O)[O-])P(=O)(O)[O-])Cl.C1=CC(=CC=C1SC(P(=O)(O)[O-])P(=O)(O)[O-])Cl.O.[Na+].[Na+].[Na+].[Na+]
InChI
InChI=1S/2C7H9ClO6P2S.4Na.H2O/c2*8-5-1-3-6(4-2-5)17-7(15(9,10)11)16(12,13)14;;;;;/h2*1-4,7H,(H2,9,10,11)(H2,12,13,14);;;;;1H2/q;;4*+1;/p-4
InChIKey
KDVKAYPVWJFARG-UHFFFAOYSA-J

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
8
H-bond acceptors
10
H-bond donors
4
Molar refractivity
125.11
TPSA
272.94

LogP / Solubility

WLOGP
-11.19
MLOGP
-9.79
XLogP3
-11.19
Consensus LogP
-10.72
Log S (ESOL)
2.91
Class (ESOL)
Highly soluble
Log S (Ali)
2.43
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
3.84
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-15.2

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
6

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