CAS RN: 35172-59-9
Z-GLY-GLY-PHE-CHLOROMETHYLKETONE
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS35172-59-9
- Purity/Analytical Methods: >99.0%
35172-59-9 / benzyl N-[2-[[2-[(4-chloro-3-oxo-1-phenylbutan-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
Basic Information
CAS
35172-59-9
Multi CAS
Yes
Molecular Formula
C22H24CLN3O5
Molecular Weight
445.900000
Exact Mass
445.140449
InChI
InChI=1S/C22H24ClN3O5/c23-12-19(27)18(11-16-7-3-1-4-8-16)26-21(29)14-24-20(28)13-25-22(30)31-15-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,24,28)(H,25,30)(H,26,29)/t18-/m0/s1
InChIKey
JVPOZEGMCMVPAF-SFHVURJKSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.27
Rotatable bonds
11
H-bond acceptors
5
H-bond donors
3
Molar refractivity
115.44
TPSA
113.6
LogP / Solubility
WLOGP
1.56
MLOGP
1.41
XLogP3
2.5
Consensus LogP
1.82
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.18
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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