CAS RN: 943133-81-1
ZP 1609 Hydrochloride
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6 package records0 with current stock1 grade group
- Product code: starshine_CAS943133-81-1
- Purity/Analytical Methods: >99.0%
943133-81-1 / (2S,4R)-1-(2-aminoacetyl)-4-benzamidopyrrolidine-2-carboxylic acid;hydrochloride
Basic Information
CAS
943133-81-1
Multi CAS
Yes
Molecular Formula
C14H18CLN3O4
Molecular Weight
327.760000
Exact Mass
327.098584
InChI
InChI=1S/C14H17N3O4.ClH/c15-7-12(18)17-8-10(6-11(17)14(20)21)16-13(19)9-4-2-1-3-5-9;/h1-5,10-11H,6-8,15H2,(H,16,19)(H,20,21);1H/t10-,11+;/m1./s1
InChIKey
AHXPMNACLWKFRQ-DHXVBOOMSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
81.75
TPSA
112.73
LogP / Solubility
WLOGP
-0.15
MLOGP
-0.12
XLogP3
-0.15
Consensus LogP
-0.14
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.15
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
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)
-4.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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