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CAS 102029-95-8 APS SODIUM SALT molecular structure lightbox
CAS RN: 102029-95-8

APS SODIUM SALT

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  • Product code: starshine_CAS102029-95-8
  • Purity/Analytical Methods: >99.0%
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102029-95-8 / APS SODIUM SALT

Standard CAS: 102029-95-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
102029-95-8
Multi CAS
Yes
Molecular Formula
C10H14N5NaO10PS
Molecular Weight
450.280000
Exact Mass
450.009669
SMILES
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OS(=O)(=O)O)O)O)N.[Na]
InChI
InChI=1S/C10H14N5O10PS.Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22;/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22);
InChIKey
KVGKFGUVHSIJFZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
13
H-bond donors
5
Molar refractivity
89.82
TPSA
229.44

LogP / Solubility

WLOGP
-2.42
MLOGP
-2.1
XLogP3
-2.42
Consensus LogP
-2.31
Log S (ESOL)
-0.95
Class (ESOL)
Very soluble
Log S (Ali)
-1.51
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.3
Class (SILICOS-IT)
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)
-7.18

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
5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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