CAS RN: 52748-86-4
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- Product code: starshine_CAS52748-86-4
- Purity/Analytical Methods: >99.0%
52748-86-4 / 2-[bis[4-(dimethylamino)phenyl]methyl]benzenesulfonic acid
Basic Information
CAS
52748-86-4
Multi CAS
No
Molecular Formula
C23H26N2O3S
Molecular Weight
410.500000
Exact Mass
410.166414
InChI
InChI=1S/C23H26N2O3S/c1-24(2)19-13-9-17(10-14-19)23(18-11-15-20(16-12-18)25(3)4)21-7-5-6-8-22(21)29(26,27)28/h5-16,23H,1-4H3,(H,26,27,28)
InChIKey
MCKLFIWDQVFMEK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
18
Fraction Csp3
0.22
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
118.74
TPSA
60.85
LogP / Solubility
WLOGP
4.25
MLOGP
3.76
XLogP3
4.3
Consensus LogP
4.1
Log S (ESOL)
-5.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.99
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.57
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)
-2.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
