CAS RN: 333994-00-6
TAK-220
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock1 grade group
- Product code: starshine_CAS333994-00-6
- Purity/Analytical Methods: >99.0%
333994-00-6 / 1-acetyl-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
Basic Information
CAS
333994-00-6
Multi CAS
No
Molecular Formula
C31H41CLN4O3
Molecular Weight
553.100000
Exact Mass
552.286719
InChI
InChI=1S/C31H41ClN4O3/c1-22-4-9-28(21-29(22)32)36(31(39)27-12-18-35(19-13-27)23(2)37)15-3-14-34-16-10-25(11-17-34)20-24-5-7-26(8-6-24)30(33)38/h4-9,21,25,27H,3,10-20H2,1-2H3,(H2,33,38)
InChIKey
ASSJTMUEFHUKMJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
12
Fraction Csp3
0.52
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
1
Molar refractivity
155.96
TPSA
86.95
LogP / Solubility
WLOGP
4.68
MLOGP
4.16
XLogP3
4.2
Consensus LogP
4.35
Log S (ESOL)
-5.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.22
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
Customers Also Viewed
-
6-Chloro-2-fluoro-3-nitropyridine
- CAS RN: 333998-11-1
- Product Code: starshine_CAS333998-11-1
- Purity/Analytical method: >99.0%
-
2-Chloro-6-fluoro-3-nitropyridine
- CAS RN: 333998-12-2
- Product Code: starshine_CAS333998-12-2
- Purity/Analytical method: >99.0%
-
5-(2-CHLORO-PHENYL)-ISOXAZOLE-3-CARBOXYLIC ACID
- CAS RN: 334017-34-4
- Product Code: SSC-139466
-
-
-
(3-CHLORO-4-METHOXYCARBONYL)BENZENEBORONIC ACID PINACOL ESTER
- CAS RN: 334018-52-9
- Product Code: SSC-139469
