CAS RN: 187870-78-6
Rimeporide
Product Availability
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5 package records2 with current stock1 grade group
- Product code: starshine_CAS187870-78-6
- Purity/Analytical Methods: >99.0%
187870-78-6 / N-(diaminomethylidene)-2-methyl-4,5-bis(methylsulfonyl)benzamide
Basic Information
CAS
187870-78-6
Multi CAS
No
Molecular Formula
C11H15N3O5S2
Molecular Weight
333.400000
Exact Mass
333.045313
SMILES
CC1=CC(=C(C=C1C(=O)N=C(N)N)S(=O)(=O)C)S(=O)(=O)C
InChI
InChI=1S/C11H15N3O5S2/c1-6-4-8(20(2,16)17)9(21(3,18)19)5-7(6)10(15)14-11(12)13/h4-5H,1-3H3,(H4,12,13,14,15)
InChIKey
GROMEQPXDKRRIE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
77.54
TPSA
149.75
LogP / Solubility
WLOGP
-0.78
MLOGP
-0.67
XLogP3
-0.3
Consensus LogP
-0.58
Log S (ESOL)
-1.43
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.54
Class (SILICOS-IT)
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)
-5.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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