[email protected]
CAS 202850-01-9 N-[12-[(7-NITRO-2-1,3-BENZOXADIAZOL-4-YL)AMINO]DODECANOYL]-CERAMIDE molecular structure lightbox
CAS RN: 202850-01-9

N-[12-[(7-NITRO-2-1,3-BENZOXADIAZOL-4-YL)AMINO]DODECANOYL]-CERAMIDE

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250203 1mg In stock Shanghai Inquiry
  • Product code: starshine_CAS202850-01-9
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

202850-01-9 / N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide

Standard CAS: 202850-01-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
202850-01-9
Multi CAS
No
Molecular Formula
C36H61N5O6
Molecular Weight
659.900000
Exact Mass
659.462185
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-])O
InChI
InChI=1S/C36H61N5O6/c1-2-3-4-5-6-7-8-9-10-12-15-18-21-24-33(43)31(29-42)38-34(44)25-22-19-16-13-11-14-17-20-23-28-37-30-26-27-32(41(45)46)36-35(30)39-47-40-36/h21,24,26-27,31,33,37,42-43H,2-20,22-23,25,28-29H2,1H3,(H,38,44)/b24-21+/t31-,33+/m0/s1
InChIKey
SNOJCYCOPNIGIK-ULETYAGTSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
9
Fraction Csp3
0.75
Rotatable bonds
30
H-bond acceptors
9
H-bond donors
4
Molar refractivity
188.36
TPSA
163.65

LogP / Solubility

WLOGP
8.54
MLOGP
7.57
XLogP3
10.6
Consensus LogP
8.9
Log S (ESOL)
-7.47
Class (ESOL)
Insoluble
Log S (Ali)
-11.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.64
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.68

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

Customers Also Viewed

Get In Touch

Contact Us