[email protected]
CAS 1225023-87-9 9,10-Dihydro-9,10-bis(2-carboxyethyl)-N-(4-nitrophenyl)-10,9-(epoxyimino)anthracene-12-carboxamide molecular structure lightbox
CAS RN: 1225023-87-9

9,10-Dihydro-9,10-bis(2-carboxyethyl)-N-(4-nitrophenyl)-10,9-(epoxyimino)anthracene-12-carboxamide

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250315 10mg Out of stock 5-7 business days Inquiry
  • Product code: ICTD3929
GET A QUOTE

1225023-87-9 / 3-[1-(2-carboxyethyl)-16-[(4-nitrophenyl)carbamoyl]-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-8-yl]propanoic acid

Standard CAS: 1225023-87-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1225023-87-9
Multi CAS
No
Molecular Formula
C27H23N3O8
Molecular Weight
517.500000
Exact Mass
517.148515
SMILES
C1=CC=C2C(=C1)C3(C4=CC=CC=C4C2(ON3C(=O)NC5=CC=C(C=C5)[N+](=O)[O-])CCC(=O)O)CCC(=O)O
InChI
InChI=1S/C27H23N3O8/c31-23(32)13-15-26-19-5-1-3-7-21(19)27(16-14-24(33)34,22-8-4-2-6-20(22)26)38-29(26)25(35)28-17-9-11-18(12-10-17)30(36)37/h1-12H,13-16H2,(H,28,35)(H,31,32)(H,33,34)
InChIKey
IGXYVYDHRNQRAA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
18
Fraction Csp3
0.22
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
3
Molar refractivity
133.22
TPSA
159.31

LogP / Solubility

WLOGP
4.6
MLOGP
4.09
XLogP3
2.9
Consensus LogP
3.86
Log S (ESOL)
-5.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.81
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)
-2.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

Customers Also Viewed

Get In Touch

Contact Us