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CAS 887264-44-0 JP83 molecular structure lightbox
CAS RN: 887264-44-0

JP83

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  • Product code: starshine_CAS887264-44-0
  • Purity/Analytical Methods: >99.0%
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887264-44-0 / [3-(3-carbamoylphenyl)phenyl] N-(6-phenylhexyl)carbamate

Standard CAS: 887264-44-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
887264-44-0
Multi CAS
No
Molecular Formula
C26H28N2O3
Molecular Weight
416.500000
Exact Mass
416.209993
InChI
InChI=1S/C26H28N2O3/c27-25(29)23-15-8-13-21(18-23)22-14-9-16-24(19-22)31-26(30)28-17-7-2-1-4-10-20-11-5-3-6-12-20/h3,5-6,8-9,11-16,18-19H,1-2,4,7,10,17H2,(H2,27,29)(H,28,30)
InChIKey
JMLPLSJWSHVJLP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.23
Rotatable bonds
10
H-bond acceptors
3
H-bond donors
2
Molar refractivity
123.04
TPSA
81.42

LogP / Solubility

WLOGP
5.34
MLOGP
4.73
XLogP3
5.8
Consensus LogP
5.29
Log S (ESOL)
-5.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.83
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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