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CAS 51078-31-0 BOC-LYS(Z)-PNA molecular structure lightbox
CAS RN: 51078-31-0

BOC-LYS(Z)-PNA

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  • Product code: starshine_CAS51078-31-0
  • Purity/Analytical Methods: >99.0%
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51078-31-0 / benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-nitroanilino)-6-oxohexyl]carbamate

Standard CAS: 51078-31-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
51078-31-0
Multi CAS
Yes
Molecular Formula
C25H32N4O7
Molecular Weight
500.500000
Exact Mass
500.227099
InChI
InChI=1S/C25H32N4O7/c1-25(2,3)36-24(32)28-21(22(30)27-19-12-14-20(15-13-19)29(33)34)11-7-8-16-26-23(31)35-17-18-9-5-4-6-10-18/h4-6,9-10,12-15,21H,7-8,11,16-17H2,1-3H3,(H,26,31)(H,27,30)(H,28,32)/t21-/m0/s1
InChIKey
SPLJZTUHLDXXAK-NRFANRHFSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
11
H-bond acceptors
7
H-bond donors
3
Molar refractivity
133.36
TPSA
148.9

LogP / Solubility

WLOGP
4.52
MLOGP
4.02
XLogP3
4
Consensus LogP
4.18
Log S (ESOL)
-5.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.99
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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