CAS RN: 1307301-38-7
Sodium Picosulfate Monohydrate
Product Availability
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2 package records1 with current stock1 grade group
- Product code: ICTS0936
- Purity/Analytical Methods: >98.0%(T)(HPLC)
1307301-38-7 / disodium;[4-[pyridin-2-yl-(4-sulfonatooxyphenyl)methyl]phenyl] sulfate
Basic Information
CAS
1307301-38-7
Multi CAS
No
Molecular Formula
C18H13NNa2O8S2
Molecular Weight
481.400000
Exact Mass
480.987797
SMILES
C1=CC=NC(=C1)C(C2=CC=C(C=C2)OS(=O)(=O)[O-])C3=CC=C(C=C3)OS(=O)(=O)[O-].[Na+].[Na+]
InChI
InChI=1S/C18H15NO8S2.2Na/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25;;/h1-12,18H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2
InChIKey
GOZDTZWAMGHLDY-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.06
Rotatable bonds
7
H-bond acceptors
9
Molar refractivity
98.72
TPSA
145.75
LogP / Solubility
WLOGP
-4.05
MLOGP
-3.53
XLogP3
-4.05
Consensus LogP
-3.88
Log S (ESOL)
-0.24
Class (ESOL)
Very soluble
Log S (Ali)
-0.58
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.27
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)
-8.53
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
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (33.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
