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CAS 19716-61-1 8-Oxocoptisine molecular structure lightbox
CAS RN: 19716-61-1

8-Oxocoptisine

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  • Product code: starshine_CAS19716-61-1
  • Purity/Analytical Methods: >99.0%
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19716-61-1 / 5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(24),2,4(8),9,15(23),16(20),21-heptaen-14-one

Standard CAS: 19716-61-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19716-61-1
Multi CAS
No
Molecular Formula
C19H13NO5
Molecular Weight
335.300000
Exact Mass
335.079373
SMILES
C1CN2C(=CC3=C(C2=O)C4=C(C=C3)OCO4)C5=CC6=C(C=C51)OCO6
InChI
InChI=1S/C19H13NO5/c21-19-17-11(1-2-14-18(17)25-9-22-14)5-13-12-7-16-15(23-8-24-16)6-10(12)3-4-20(13)19/h1-2,5-7H,3-4,8-9H2
InChIKey
UCAFJBSQKXVPDX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
16
Fraction Csp3
0.21
H-bond acceptors
6
Molar refractivity
89.59
TPSA
58.92

LogP / Solubility

WLOGP
2.68
MLOGP
2.38
XLogP3
2.8
Consensus LogP
2.62
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.07
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4

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