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CAS 1422554-34-4 BET-IN-1 molecular structure lightbox
CAS RN: 1422554-34-4

BET-IN-1

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Batchno.20250906 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1422554-34-4
  • Purity/Analytical Methods: >99.0%
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1422554-34-4 / 4-[8-methoxy-1-[(2R)-1-methoxypropan-2-yl]-2-(oxan-4-yl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole

Standard CAS: 1422554-34-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1422554-34-4
Multi CAS
No
Molecular Formula
C25H30N4O4
Molecular Weight
450.500000
Exact Mass
450.226705
SMILES
CC1=C(C(=NO1)C)C2=C(C=C3C(=C2)N=CC4=C3N(C(=N4)C5CCOCC5)[C@H](C)COC)OC
InChI
InChI=1S/C25H30N4O4/c1-14(13-30-4)29-24-18-11-22(31-5)19(23-15(2)28-33-16(23)3)10-20(18)26-12-21(24)27-25(29)17-6-8-32-9-7-17/h10-12,14,17H,6-9,13H2,1-5H3/t14-/m1/s1
InChIKey
HYPXHDJBILNWLI-CQSZACIVSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.48
Rotatable bonds
6
H-bond acceptors
8
Molar refractivity
125.94
TPSA
84.43

LogP / Solubility

WLOGP
4.97
MLOGP
4.4
XLogP3
3.2
Consensus LogP
4.19
Log S (ESOL)
-5.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.43
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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