CAS RN: 72194-52-6
PGLU-GLY-ARG P-NITROANILIDE HYDROCHLORID
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS72194-52-6
- Purity/Analytical Methods: >99.0%
72194-52-6 / (2S)-N-[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide;hydrochloride
Basic Information
CAS
72194-52-6
Multi CAS
No
Molecular Formula
C19H27CLN8O6
Molecular Weight
498.900000
Exact Mass
498.174208
InChI
InChI=1S/C19H26N8O6.ClH/c20-19(21)22-9-1-2-13(18(31)24-11-3-5-12(6-4-11)27(32)33)26-16(29)10-23-17(30)14-7-8-15(28)25-14;/h3-6,13-14H,1-2,7-10H2,(H,23,30)(H,24,31)(H,25,28)(H,26,29)(H4,20,21,22);1H/t13-,14-;/m0./s1
InChIKey
PZDJIXYQYPADDW-IODNYQNNSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
11
H-bond acceptors
7
H-bond donors
6
Molar refractivity
124.99
TPSA
223.94
LogP / Solubility
WLOGP
-1.11
MLOGP
-0.94
XLogP3
-1.11
Consensus LogP
-1.05
Log S (ESOL)
-1.64
Class (ESOL)
Soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.3
Class (SILICOS-IT)
Poorly 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)
-6.55
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
3.5
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TRIS MALEATE
- CAS RN: 72200-76-1
- Product Code: starshine_CAS72200-76-1
- Purity/Analytical method: >99.0%
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