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CAS 183232-66-8 AM 251 molecular structure lightbox
CAS RN: 183232-66-8

AM 251

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  • Product code: ICTA3151
  • Purity/Analytical Methods: >97.0%(HPLC)
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183232-66-8 / 1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide

Standard CAS: 183232-66-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
183232-66-8
Multi CAS
No
Molecular Formula
C22H21Cl2IN4O
Molecular Weight
555.200000
Exact Mass
554.013710
SMILES
CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)I
InChI
InChI=1S/C22H21Cl2IN4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-7-16(23)13-18(19)24)21(14)15-5-8-17(25)9-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
InChIKey
BUZAJRPLUGXRAB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
17
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
129.36
TPSA
50.16

LogP / Solubility

WLOGP
5.89
MLOGP
5.23
XLogP3
6.5
Consensus LogP
5.87
Log S (ESOL)
-7.15
Class (ESOL)
Insoluble
Log S (Ali)
-8.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.64
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.93

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (97.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (95%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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