CAS RN: 1350884-56-8

LOXO-195

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  • Product code: starshine_CAS1350884-56-8
  • Purity/Analytical Methods: >99.0%
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1350884-56-8 / (6R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one

Standard CAS: 1350884-56-8 Multi CAS: No

Basic Information

CAS
1350884-56-8
Multi CAS
No
Molecular Formula
C20H21FN6O
Molecular Weight
380.400000
Exact Mass
380.176087
SMILES
CC1CCC2=C(C=C(C=N2)F)[C@H]3CCCN3C4=NC5=C(C=NN5C=C4)C(=O)N1
InChI
InChI=1S/C20H21FN6O/c1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12/h6,8-12,17H,2-5,7H2,1H3,(H,24,28)/t12?,17-/m1/s1
InChIKey
OEBIHOVSAMBXIB-RGUGMKFQSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
15
Fraction Csp3
0.4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
101.75
TPSA
75.42

LogP / Solubility

WLOGP
2.67
MLOGP
2.37
XLogP3
2
Consensus LogP
2.35
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.35
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)
-3.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8

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