CAS RN: 133033-93-9
(±)-Darifenacin
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS133033-93-9
- Purity/Analytical Methods: >99.0%
133033-93-9 / 2-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
Basic Information
CAS
133033-93-9
Multi CAS
No
Molecular Formula
C28H30N2O2
Molecular Weight
426.500000
Exact Mass
426.230728
SMILES
C1CN(CC1C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N)CCC4=CC5=C(C=C4)OCC5
InChI
InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)
InChIKey
HXGBXQDTNZMWGS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.32
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
1
Molar refractivity
126.75
TPSA
55.56
LogP / Solubility
WLOGP
3.96
MLOGP
3.51
XLogP3
4.6
Consensus LogP
4.02
Log S (ESOL)
-4.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.56
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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