CAS RN: 1161-94-0
PHENAMIL METHANESULFONATE
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- Product code: starshine_CAS1161-94-0
- Purity/Analytical Methods: >99.0%
1161-94-0 / 3,5-diamino-6-chloro-N-(N'-phenylcarbamimidoyl)pyrazine-2-carboxamide;methanesulfonic acid
Phenamil methanesulfonate | DTXSID601017614 | RefChem:172599
Basic Information
CAS
1161-94-0
Multi CAS
Yes
Molecular Formula
C13H16ClN7O4S
Molecular Weight
401.830000
Exact Mass
401.067301
SMILES
CS(=O)(=O)O.C1=CC=C(C=C1)N=C(N)NC(=O)C2=C(N=C(C(=N2)Cl)N)N
InChI
InChI=1S/C12H12ClN7O.CH4O3S/c13-8-10(15)19-9(14)7(18-8)11(21)20-12(16)17-6-4-2-1-3-5-6;1-5(2,3)4/h1-5H,(H4,14,15,19)(H3,16,17,20,21);1H3,(H,2,3,4)
InChIKey
MHPIZTURFVSLTJ-UHFFFAOYSA-N
Synonyms
Phenamil methanesulfonate
DTXSID601017614
RefChem:172599
DTXCID201475799
Phenamil methanesulfonate salt
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
8
H-bond donors
5
Molar refractivity
98.53
TPSA
199.67
LogP / Solubility
WLOGP
0.17
MLOGP
0.18
XLogP3
0.17
Consensus LogP
0.17
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
Class (SILICOS-IT)
Moderately 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)
-5.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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