![CAS 442665-87-4 3-(2-Adamantan-1-yl-ethyl)-2-(4-chloro-phenylimino)-4-oxo-[1,3]thiazinane-6-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/442665-87-4.gif)
CAS RN: 442665-87-4
3-(2-Adamantan-1-yl-ethyl)-2-(4-chloro-phenylimino)-4-oxo-[1,3]thiazinane-6-carboxylic acid
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS442665-87-4
- Purity/Analytical Methods: >99.0%
442665-87-4 / 3-[2-(1-adamantyl)ethyl]-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid
Basic Information
CAS
442665-87-4
Multi CAS
No
Molecular Formula
C23H27CLN2O3S
Molecular Weight
447.000000
Exact Mass
446.143092
InChI
InChI=1S/C23H27ClN2O3S/c24-17-1-3-18(4-2-17)25-22-26(20(27)10-19(30-22)21(28)29)6-5-23-11-14-7-15(12-23)9-16(8-14)13-23/h1-4,14-16,19H,5-13H2,(H,28,29)
InChIKey
HLPZEZRNGAXCJH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
119.11
TPSA
69.97
LogP / Solubility
WLOGP
5.35
MLOGP
4.74
XLogP3
6.1
Consensus LogP
5.4
Log S (ESOL)
-5.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.61
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5
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