![CAS 488787-59-3 (-)-4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/488787-59-3.gif)
CAS RN: 488787-59-3
(-)-4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS488787-59-3
- Purity/Analytical Methods: >99.0%
488787-59-3 / 4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
Basic Information
CAS
488787-59-3
Multi CAS
Yes
Molecular Formula
C20FH23N2O2
Molecular Weight
342.400000
Exact Mass
342.174356
InChI
InChI=1S/C20H23FN2O2/c1-23(2)11-3-10-20(25,17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24/h4-9,12,24-25H,3,10-11,14H2,1-2H3/t20-/m0/s1
InChIKey
GNULRNVWXYXBQY-FQEVSTJZSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
94.27
TPSA
67.49
LogP / Solubility
WLOGP
2.77
MLOGP
2.45
XLogP3
2.2
Consensus LogP
2.47
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.02
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
No
Log Kp (skin permeation)
-2.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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