CAS RN: 565454-39-9
C7BZO
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- Product code: starshine_CAS565454-39-9
- Purity/Analytical Methods: >99.0%
565454-39-9 / 3-[[3-(4-heptylphenyl)-3-hydroxypropyl]-dimethylazaniumyl]propane-1-sulfonate
Basic Information
CAS
565454-39-9
Multi CAS
No
Molecular Formula
C21H37NO4S
Molecular Weight
399.600000
Exact Mass
399.244330
InChI
InChI=1S/C21H37NO4S/c1-4-5-6-7-8-10-19-11-13-20(14-12-19)21(23)15-17-22(2,3)16-9-18-27(24,25)26/h11-14,21,23H,4-10,15-18H2,1-3H3
InChIKey
FUPYROAFYPQUSH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.71
Rotatable bonds
14
H-bond acceptors
4
H-bond donors
1
Molar refractivity
109.51
TPSA
77.43
LogP / Solubility
WLOGP
3.63
MLOGP
3.22
XLogP3
4.1
Consensus LogP
3.65
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.95
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.58
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
3
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