CAS RN: 73025-02-2
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- Product code: starshine_CAS73025-02-2
- Purity/Analytical Methods: >99.0%
73025-02-2 / 11-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]undecanoic acid
Basic Information
CAS
73025-02-2
Multi CAS
Yes
Molecular Formula
C23H34N2O4S
Molecular Weight
434.600000
Exact Mass
434.223929
InChI
InChI=1S/C23H34N2O4S/c1-25(2)21-15-11-14-20-19(21)13-12-16-22(20)30(28,29)24-18-10-8-6-4-3-5-7-9-17-23(26)27/h11-16,24H,3-10,17-18H2,1-2H3,(H,26,27)
InChIKey
CEPGVMDMVJGHFQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
10
Fraction Csp3
0.52
Rotatable bonds
14
H-bond acceptors
4
H-bond donors
2
Molar refractivity
122.65
TPSA
86.71
LogP / Solubility
WLOGP
4.78
MLOGP
4.23
XLogP3
5.7
Consensus LogP
4.9
Log S (ESOL)
-4.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.13
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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