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CAS 136259-18-2 H-Lys(4-nitro-Z)-pyrrolidide . HCl molecular structure lightbox
CAS RN: 136259-18-2

H-Lys(4-nitro-Z)-pyrrolidide . HCl

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250729 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS136259-18-2
  • Purity/Analytical Methods: >99.0%
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136259-18-2 / (4-nitrophenyl)methyl N-[(5S)-5-amino-6-oxo-6-pyrrolidin-1-ylhexyl]carbamate

Standard CAS: 136259-18-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136259-18-2
Multi CAS
No
Molecular Formula
C18H26N4O5
Molecular Weight
378.400000
Exact Mass
378.190320
SMILES
C1CCN(C1)C(=O)[C@H](CCCCNC(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])N
InChI
InChI=1S/C18H26N4O5/c19-16(17(23)21-11-3-4-12-21)5-1-2-10-20-18(24)27-13-14-6-8-15(9-7-14)22(25)26/h6-9,16H,1-5,10-13,19H2,(H,20,24)/t16-/m0/s1
InChIKey
YDYSCRZHYWLSPQ-INIZCTEOSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
2
Molar refractivity
98.92
TPSA
127.8

LogP / Solubility

WLOGP
1.94
MLOGP
1.73
XLogP3
1.4
Consensus LogP
1.69
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.81
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.65

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

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