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CAS 1502027-70-4 ARN14988 molecular structure lightbox
CAS RN: 1502027-70-4

ARN14988

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  • Product code: starshine_CAS1502027-70-4
  • Purity/Analytical Methods: >99.0%
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1502027-70-4 / 2-methylpropyl 5-chloro-3-(hexylcarbamoyl)-2,6-dioxopyrimidine-1-carboxylate

Standard CAS: 1502027-70-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1502027-70-4
Multi CAS
No
Molecular Formula
C16H24ClN3O5
Molecular Weight
373.800000
Exact Mass
373.140449
SMILES
CCCCCCNC(=O)N1C=C(C(=O)N(C1=O)C(=O)OCC(C)C)Cl
InChI
InChI=1S/C16H24ClN3O5/c1-4-5-6-7-8-18-14(22)19-9-12(17)13(21)20(15(19)23)16(24)25-10-11(2)3/h9,11H,4-8,10H2,1-3H3,(H,18,22)
InChIKey
PBVLSEVDIRSYGE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
1
Molar refractivity
94.49
TPSA
99.4

LogP / Solubility

WLOGP
2.44
MLOGP
2.17
XLogP3
4.2
Consensus LogP
2.94
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.96
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.27

Drug-likeness / Medicinal Chemistry

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

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