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CAS 1551403-51-0 BMT-090605 molecular structure lightbox
CAS RN: 1551403-51-0

BMT-090605

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  • Product code: starshine_CAS1551403-51-0
  • Purity/Analytical Methods: >99.0%
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1551403-51-0 / 8-[(2S)-2-amino-4-methylpentoxy]-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridine-9-carbonitrile

Standard CAS: 1551403-51-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1551403-51-0
Multi CAS
No
Molecular Formula
C21H24N4O2
Molecular Weight
364.400000
Exact Mass
364.189926
SMILES
CC1=NC=CC2=C1C(=O)N(C3=C2C=C(C(=C3)OC[C@H](CC(C)C)N)C#N)C
InChI
InChI=1S/C21H24N4O2/c1-12(2)7-15(23)11-27-19-9-18-17(8-14(19)10-22)16-5-6-24-13(3)20(16)21(26)25(18)4/h5-6,8-9,12,15H,7,11,23H2,1-4H3/t15-/m0/s1
InChIKey
NQXBZPJVVGIFBJ-HNNXBMFYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
14
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
106.87
TPSA
93.93

LogP / Solubility

WLOGP
3.02
MLOGP
2.68
XLogP3
2.5
Consensus LogP
2.73
Log S (ESOL)
-4.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.13
Class (SILICOS-IT)
Slightly soluble

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)
-2.8

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
3

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