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CAS 899548-78-8 2H-1-Benzopyran-2-one, 3-(3H-imidazo[4,5-c]pyridin-2-yl)-6-methyl- molecular structure lightbox
CAS RN: 899548-78-8

2H-1-Benzopyran-2-one, 3-(3H-imidazo[4,5-c]pyridin-2-yl)-6-methyl-

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250418 50mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS899548-78-8
  • Purity/Analytical Methods: >99.0%
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899548-78-8 / 3-(3H-imidazo[4,5-c]pyridin-2-yl)-6-methylchromen-2-one

Standard CAS: 899548-78-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
899548-78-8
Multi CAS
No
Molecular Formula
C16H11N3O2
Molecular Weight
277.280000
Exact Mass
277.085127
InChI
InChI=1S/C16H11N3O2/c1-9-2-3-14-10(6-9)7-11(16(20)21-14)15-18-12-4-5-17-8-13(12)19-15/h2-8H,1H3,(H,18,19)
InChIKey
AFTXOIIKGOXDOT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
19
Fraction Csp3
0.06
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
80.1
TPSA
71.78

LogP / Solubility

WLOGP
3.04
MLOGP
2.68
XLogP3
2.4
Consensus LogP
2.71
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.11
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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