CAS RN: 86408-72-2
Ecabet sodium
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock2 grade groups
- Product code: LINE844233
86408-72-2 / sodium (4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate
Basic Information
CAS
86408-72-2
Multi CAS
Yes
Molecular Formula
C20H27NAO5S
Molecular Weight
402.500000
Exact Mass
402.147689
InChI
InChI=1S/C20H28O5S.Na/c1-12(2)14-10-13-6-7-17-19(3,8-5-9-20(17,4)18(21)22)15(13)11-16(14)26(23,24)25;/h10-12,17H,5-9H2,1-4H3,(H,21,22)(H,23,24,25);/q;+1/p-1/t17-,19-,20-;/m1./s1
InChIKey
RCVIHORGZULVTN-YGJXXQMASA-M
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
97.25
TPSA
94.5
LogP / Solubility
WLOGP
0.81
MLOGP
0.74
XLogP3
0.81
Consensus LogP
0.79
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
Customers Also Viewed
-
-
-
4-(4-METHYLPIPERAZIN-1-YLMETHYL)BENZONITRILE
- CAS RN: 125743-63-7
- Product Code: SSC-031005
-
-
Carbamic acid,[(1R,2S,5S)-2-amino-5-[(dimethylamino)carbonyl]cyclohexyl]-,1,1-dimethylethyl ester
- CAS RN: 365998-36-3
- Product Code: SSC-143804
-
2-[(5-Chloropyridin-2-Yl)-Amino]-2-Oxoacetate Ethyl Ester
- CAS RN: 349125-08-2
- Product Code: SSC-141612
![CAS 365998-36-3 Carbamic acid,[(1R,2S,5S)-2-amino-5-[(dimethylamino)carbonyl]cyclohexyl]-,1,1-dimethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/365998-36-3.png)
![CAS 349125-08-2 2-[(5-Chloropyridin-2-Yl)-Amino]-2-Oxoacetate Ethyl Ester molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/349125-08-2.png)