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CAS 152273-12-6 U 93631 molecular structure lightbox
CAS RN: 152273-12-6

U 93631

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250106 5mg / 10mg / 25mg / 50mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS152273-12-6
  • Purity/Analytical Methods: >99.0%
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152273-12-6 / tert-butyl 4,4-dimethyl-5H-imidazo[1,5-a]quinoxaline-3-carboxylate

Standard CAS: 152273-12-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
152273-12-6
Multi CAS
No
Molecular Formula
C17H21N3O2
Molecular Weight
299.370000
Exact Mass
299.163377
SMILES
CC1(C2=C(N=CN2C3=CC=CC=C3N1)C(=O)OC(C)(C)C)C
InChI
InChI=1S/C17H21N3O2/c1-16(2,3)22-15(21)13-14-17(4,5)19-11-8-6-7-9-12(11)20(14)10-18-13/h6-10,19H,1-5H3
InChIKey
NXBSEJKZKXIYMD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.41
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
85.38
TPSA
56.15

LogP / Solubility

WLOGP
3.49
MLOGP
3.08
XLogP3
3
Consensus LogP
3.19
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.62
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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