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CAS 67247-12-5 BOC-MET-LEU-PHE-OH molecular structure lightbox
CAS RN: 67247-12-5

BOC-MET-LEU-PHE-OH

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Batchno.20251229 5mg Out of stock Inquiry
  • Product code: starshine_CAS67247-12-5
  • Purity/Analytical Methods: >99.0%
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67247-12-5 / (2S)-2-[[(2R)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid

Standard CAS: 67247-12-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
67247-12-5
Multi CAS
Yes
Molecular Formula
C25H39N3O6S
Molecular Weight
509.700000
Exact Mass
509.255957
InChI
InChI=1S/C25H39N3O6S/c1-7-16(2)20(22(30)26-19(23(31)32)15-17-11-9-8-10-12-17)28-21(29)18(13-14-35-6)27-24(33)34-25(3,4)5/h8-12,16,18-20H,7,13-15H2,1-6H3,(H,26,30)(H,27,33)(H,28,29)(H,31,32)/t16?,18-,19-,20+/m0/s1
InChIKey
XOBRUPBUBNAFDI-BRLUZMBRSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
13
H-bond acceptors
6
H-bond donors
4
Molar refractivity
137.25
TPSA
133.83

LogP / Solubility

WLOGP
2.98
MLOGP
2.66
XLogP3
2.6
Consensus LogP
2.75
Log S (ESOL)
-4.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.72

Drug-likeness / Medicinal Chemistry

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

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