CAS RN: 548-73-2
DROPERIDOL
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS548-73-2
- Purity/Analytical Methods: >99.0%
548-73-2 / 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one
Basic Information
CAS
548-73-2
Multi CAS
Yes
Molecular Formula
C22FH22N3O2
Molecular Weight
379.400000
Exact Mass
379.169605
InChI
InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)
InChIKey
RMEDXOLNCUSCGS-UHFFFAOYSA-N
Physical Properties
Melting Point
145-146.5
145-146 °C
MP: 144-148 °C (after vacuum drying at 70 °C for 4 hr)
145.75 °C
Physical Description
Solid
Appearance
White to light tan, amorphous or microcrystalline powder
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
15
Fraction Csp3
0.27
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
107.85
TPSA
58.1
LogP / Solubility
WLOGP
3.68
MLOGP
3.26
XLogP3
3.5
Consensus LogP
3.48
Log S (ESOL)
-4.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.9
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)
-2.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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