CAS RN: 192703-06-3
SR 144528
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock1 grade group
- Product code: starshine_CAS192703-06-3
- Purity/Analytical Methods: >99.0%
192703-06-3 / 5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide
Basic Information
CAS
192703-06-3
Multi CAS
No
Molecular Formula
C29H34ClN3O
Molecular Weight
476.100000
Exact Mass
475.239040
SMILES
CC1=CC=C(C=C1)CN2C(=CC(=N2)C(=O)N[C@H]3[C@]4(CC[C@H](C4)C3(C)C)C)C5=CC(=C(C=C5)Cl)C
InChI
InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11-23(30)19(2)14-21)15-24(32-33)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34)/t22-,27-,29+/m1/s1
InChIKey
SUGVYNSRNKFXQM-XRHWURSXSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
17
Fraction Csp3
0.45
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
138.17
TPSA
46.92
LogP / Solubility
WLOGP
6.81
MLOGP
6.03
XLogP3
7.4
Consensus LogP
6.75
Log S (ESOL)
-7.12
Class (ESOL)
Insoluble
Log S (Ali)
-8.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.01
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)
-0.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7
Customers Also Viewed
-
-
-
-
-
2-(4-Fluorophenyl)naphtho[2,3-d]oxazole-4,9-dione
- CAS RN: 192718-06-2
- Product Code: SSC-090142
-
Hydrazinecarboxylic acid, 2-(2-propenyl)-, 1,1-dimethylethyl ester (9CI)
- CAS RN: 192725-90-9
- Product Code: SSC-090144
![CAS 192718-06-2 2-(4-Fluorophenyl)naphtho[2,3-d]oxazole-4,9-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/192718-06-2.gif)
