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CAS 1883548-87-5 ML-179 molecular structure lightbox
CAS RN: 1883548-87-5

ML-179

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  • Product code: starshine_CAS1883548-87-5
  • Purity/Analytical Methods: >99.0%
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1883548-87-5 / 3-cyclohexyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidine-2,4-dione

Standard CAS: 1883548-87-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1883548-87-5
Multi CAS
No
Molecular Formula
C21H25F3N4O2
Molecular Weight
422.400000
Exact Mass
422.192961
SMILES
C1CCC(CC1)N2C(=O)C=C(NC2=O)N3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F
InChI
InChI=1S/C21H25F3N4O2/c22-21(23,24)15-5-4-8-17(13-15)26-9-11-27(12-10-26)18-14-19(29)28(20(30)25-18)16-6-2-1-3-7-16/h4-5,8,13-14,16H,1-3,6-7,9-12H2,(H,25,30)
InChIKey
MFABFKUNLDYKGH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.52
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
109.31
TPSA
61.34

LogP / Solubility

WLOGP
3.39
MLOGP
3.01
XLogP3
3.8
Consensus LogP
3.4
Log S (ESOL)
-4.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.58
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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