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CAS 212631-67-9 PD 184161 molecular structure lightbox
CAS RN: 212631-67-9

PD 184161

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250516 25mg / 50mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS212631-67-9
  • Purity/Analytical Methods: >99.0%
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212631-67-9 / 5-bromo-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide

Standard CAS: 212631-67-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
212631-67-9
Multi CAS
No
Molecular Formula
C17H13BrClF2IN2O2
Molecular Weight
557.600000
Exact Mass
555.886170
SMILES
C1CC1CONC(=O)C2=CC(=C(C(=C2NC3=C(C=C(C=C3)I)Cl)F)F)Br
InChI
InChI=1S/C17H13BrClF2IN2O2/c18-11-6-10(17(25)24-26-7-8-1-2-8)16(15(21)14(11)20)23-13-4-3-9(22)5-12(13)19/h3-6,8,23H,1-2,7H2,(H,24,25)
InChIKey
VJNZMSLGVUSPCF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
107.65
TPSA
50.36

LogP / Solubility

WLOGP
5.8
MLOGP
5.15
XLogP3
6.3
Consensus LogP
5.75
Log S (ESOL)
-6.9
Class (ESOL)
Insoluble
Log S (Ali)
-8.32
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.82
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)
-2

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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