CAS RN: 105219-56-5
Apafant
Product Availability
Choose a grade to view its available package options.
10 package records10 with current stock2 grade groups
- Product code: starshine_CAS105219-56-5
- Purity/Analytical Methods: >99.0%
105219-56-5 / 3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-1-morpholin-4-ylpropan-1-one
Apafant | WEB-2086 | Web 2086
Basic Information
CAS
105219-56-5
Multi CAS
Yes
Molecular Formula
C22H22ClN5O2S
Molecular Weight
456.000000
Exact Mass
455.118274
SMILES
CC1=NN=C2N1C3=C(C=C(S3)CCC(=O)N4CCOCC4)C(=NC2)C5=CC=CC=C5Cl
InChI
InChI=1S/C22H22ClN5O2S/c1-14-25-26-19-13-24-21(16-4-2-3-5-18(16)23)17-12-15(31-22(17)28(14)19)6-7-20(29)27-8-10-30-11-9-27/h2-5,12H,6-11,13H2,1H3
InChIKey
JGPJQFOROWSRRS-UHFFFAOYSA-N
Synonyms
Apafant
WEB-2086
Web 2086
triazolodiazepine
Apafanto
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
16
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
7
Molar refractivity
120.49
TPSA
72.61
LogP / Solubility
WLOGP
3.43
MLOGP
3.05
XLogP3
1.1
Consensus LogP
2.53
Log S (ESOL)
-4.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.95
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
Safety & Transport
Pictogram(s)
Health Hazard
Signal
Warning
GHS Hazard Statements
H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P280, P318, P405, and P501
Customers Also Viewed
-
![CAS 105219-73-6 (5,6-DIMETHYL-4-OXO-3,4-DIHYDRO-THIENO[2,3-D]PYRIMIDIN-2-YL)-ACETIC ACID ETHYL ESTER molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
(5,6-DIMETHYL-4-OXO-3,4-DIHYDRO-THIENO[2,3-D]PYRIMIDIN-2-YL)-ACETIC ACID ETHYL ESTER
- CAS RN: 105219-73-6
- Product Code: SSC-006937
-
(5,6-DIMETHYL-4-OXO-3,4-DIHYDRO-THIENO[2,3-D]PYRIMIDIN-2-YL)-ACETIC ACID METHYL ESTER
- CAS RN: 105219-75-8
- Product Code: SSC-006938
-
(4-FLUORO-3-TRIFLUOROMETHYL-PHENYL)-HYDRAZINE
- CAS RN: 105224-02-0
- Product Code: SSC-006944
-
Ethanone, 1-(3-methyl-1H-pyrazol-4-yl)- (9CI)
- CAS RN: 105224-04-2
- Product Code: starshine_CAS105224-04-2
- Purity/Analytical method: >99.0%
-
Benzyl (2S,3R)-(+)-6-oxo-2,3-diphenyl-4-morpholinecarboxylate
- CAS RN: 105228-46-4
- Product Code: SSC-006947
-
![CAS 105219-73-6 (5,6-DIMETHYL-4-OXO-3,4-DIHYDRO-THIENO[2,3-D]PYRIMIDIN-2-YL)-ACETIC ACID ETHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/105219-73-6.gif)
![CAS 105219-75-8 (5,6-DIMETHYL-4-OXO-3,4-DIHYDRO-THIENO[2,3-D]PYRIMIDIN-2-YL)-ACETIC ACID METHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/105219-75-8.gif)
.gif)