CAS RN: 68542-93-8
Z-GLY-PRO-AMC
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS68542-93-8
- Purity/Analytical Methods: >99.0%
68542-93-8 / benzyl N-[2-[(2S)-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
Basic Information
CAS
68542-93-8
Multi CAS
Yes
Molecular Formula
C25H25N3O6
Molecular Weight
463.500000
Exact Mass
463.174336
InChI
InChI=1S/C25H25N3O6/c1-16-12-23(30)34-21-13-18(9-10-19(16)21)27-24(31)20-8-5-11-28(20)22(29)14-26-25(32)33-15-17-6-3-2-4-7-17/h2-4,6-7,9-10,12-13,20H,5,8,11,14-15H2,1H3,(H,26,32)(H,27,31)/t20-/m0/s1
InChIKey
YWOXKKRKNGWXEG-FQEVSTJZSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
16
Fraction Csp3
0.28
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
125.22
TPSA
117.95
LogP / Solubility
WLOGP
2.96
MLOGP
2.63
XLogP3
2.3
Consensus LogP
2.63
Log S (ESOL)
-4.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.85
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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