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CAS 28458-19-7 Z-PHE-HIS-LEU-OH molecular structure lightbox
CAS RN: 28458-19-7

Z-PHE-HIS-LEU-OH

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  • Product code: starshine_CAS28458-19-7
  • Purity/Analytical Methods: >99.0%
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28458-19-7 / (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid

Standard CAS: 28458-19-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
28458-19-7
Multi CAS
Yes
Molecular Formula
C29H35N5O6
Molecular Weight
549.600000
Exact Mass
549.258734
InChI
InChI=1S/C29H35N5O6/c1-19(2)13-25(28(37)38)33-27(36)24(15-22-16-30-18-31-22)32-26(35)23(14-20-9-5-3-6-10-20)34-29(39)40-17-21-11-7-4-8-12-21/h3-12,16,18-19,23-25H,13-15,17H2,1-2H3,(H,30,31)(H,32,35)(H,33,36)(H,34,39)(H,37,38)/t23-,24-,25-/m0/s1
InChIKey
BOMYCHBQXOKSLT-SDHOMARFSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
17
Fraction Csp3
0.34
Rotatable bonds
14
H-bond acceptors
6
H-bond donors
5
Molar refractivity
146.94
TPSA
162.51

LogP / Solubility

WLOGP
2.59
MLOGP
2.32
XLogP3
3.6
Consensus LogP
2.84
Log S (ESOL)
-4.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.06
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)
-4.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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