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CAS 14261-91-7 4-OXO-3-P-TOLYL-10-OXA-3-AZA-TRICYCLO[5.2.1.0(1,5)]DEC-8-ENE-6-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 14261-91-7

4-OXO-3-P-TOLYL-10-OXA-3-AZA-TRICYCLO[5.2.1.0(1,5)]DEC-8-ENE-6-CARBOXYLIC ACID

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260624 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS14261-91-7
  • Purity/Analytical Methods: >99.0%
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14261-91-7 / 3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

Standard CAS: 14261-91-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
14261-91-7
Multi CAS
No
Molecular Formula
C16H15NO4
Molecular Weight
285.290000
Exact Mass
285.100108
SMILES
CC1=CC=C(C=C1)N2CC34C=CC(O3)C(C4C2=O)C(=O)O
InChI
InChI=1S/C16H15NO4/c1-9-2-4-10(5-3-9)17-8-16-7-6-11(21-16)12(15(19)20)13(16)14(17)18/h2-7,11-13H,8H2,1H3,(H,19,20)
InChIKey
KUFKGDZHWPMXNX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
74.89
TPSA
66.84

LogP / Solubility

WLOGP
1.37
MLOGP
1.21
XLogP3
0.7
Consensus LogP
1.09
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.49

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
8

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