CAS RN: 848354-66-5
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- Product code: starshine_CAS848354-66-5
- Purity/Analytical Methods: >99.0%
848354-66-5 / S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 2-methylpropanethioate
Basic Information
CAS
848354-66-5
Multi CAS
No
Molecular Formula
C20H26N2O2S2
Molecular Weight
390.600000
Exact Mass
390.143570
InChI
InChI=1S/C20H26N2O2S2/c1-15(2)19(24)25-13-9-4-3-8-12-18(23)22-20-21-17(14-26-20)16-10-6-5-7-11-16/h5-7,10-11,14-15H,3-4,8-9,12-13H2,1-2H3,(H,21,22,23)
InChIKey
MDYDGUOQFUQOGE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
11
Fraction Csp3
0.45
Rotatable bonds
10
H-bond acceptors
5
H-bond donors
1
Molar refractivity
111.57
TPSA
59.06
LogP / Solubility
WLOGP
5.61
MLOGP
4.96
XLogP3
5.1
Consensus LogP
5.22
Log S (ESOL)
-5.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.06
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-1.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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