CAS RN: 5002-47-1
Fluphenazine decanoate
Product Availability
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5 package records5 with current stock1 grade group
- Product code: LINF875825
5002-47-1 / 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl decanoate
Basic Information
CAS
5002-47-1
Multi CAS
Yes
Molecular Formula
C32F3H44N3O2S
Molecular Weight
591.800000
Exact Mass
591.310633
InChI
InChI=1S/C32H44F3N3O2S/c1-2-3-4-5-6-7-8-14-31(39)40-24-23-37-21-19-36(20-22-37)17-11-18-38-27-12-9-10-13-29(27)41-30-16-15-26(25-28(30)38)32(33,34)35/h9-10,12-13,15-16,25H,2-8,11,14,17-24H2,1H3
InChIKey
VIQCGTZFEYDQMR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
12
Fraction Csp3
0.59
Rotatable bonds
15
H-bond acceptors
6
Molar refractivity
160.08
TPSA
36.02
LogP / Solubility
WLOGP
8
MLOGP
7.09
XLogP3
9
Consensus LogP
8.03
Log S (ESOL)
-7.78
Class (ESOL)
Insoluble
Log S (Ali)
-10.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.95
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.65
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
