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CAS 1627494-13-6 AZD8186 molecular structure lightbox
CAS RN: 1627494-13-6

AZD8186

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  • Product code: starshine_CAS1627494-13-6
  • Purity/Analytical Methods: >99.0%
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1627494-13-6 / 8-[(1R)-1-(3,5-difluoroanilino)ethyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide

Standard CAS: 1627494-13-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1627494-13-6
Multi CAS
No
Molecular Formula
C24H25F2N3O4
Molecular Weight
457.500000
Exact Mass
457.181313
SMILES
C[C@H](C1=CC(=CC2=C1OC(=CC2=O)N3CCOCC3)C(=O)N(C)C)NC4=CC(=CC(=C4)F)F
InChI
InChI=1S/C24H25F2N3O4/c1-14(27-18-11-16(25)10-17(26)12-18)19-8-15(24(31)28(2)3)9-20-21(30)13-22(33-23(19)20)29-4-6-32-7-5-29/h8-14,27H,4-7H2,1-3H3/t14-/m1/s1
InChIKey
LMJFJIDLEAWOQJ-CQSZACIVSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
16
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
121.93
TPSA
75.02

LogP / Solubility

WLOGP
3.78
MLOGP
3.36
XLogP3
3
Consensus LogP
3.38
Log S (ESOL)
-5.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.37
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.82

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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