CAS RN: 99592-39-9
Sertaconazole nitrate
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS99592-39-9
- Purity/Analytical Methods: >99.0%
99592-39-9 / 1-[2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid
Basic Information
CAS
99592-39-9
Multi CAS
Yes
Molecular Formula
C20H16CL3N3O4S
Molecular Weight
500.800000
Exact Mass
498.992710
InChI
InChI=1S/C20H15Cl3N2OS.HNO3/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22;2-1(3)4/h1-8,11-12,19H,9-10H2;(H,2,3,4)
InChIKey
HAAITRDZHUANGT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
20
Fraction Csp3
0.15
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
121.83
TPSA
90.42
LogP / Solubility
WLOGP
6.67
MLOGP
5.9
XLogP3
6.67
Consensus LogP
6.41
Log S (ESOL)
-7.23
Class (ESOL)
Insoluble
Log S (Ali)
-8.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.17
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.04
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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