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CAS 1418274-28-8 Cilofexor molecular structure lightbox
CAS RN: 1418274-28-8

Cilofexor

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Batchno.20250825 100mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS1418274-28-8
  • Purity/Analytical Methods: >99.0%
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1418274-28-8 / 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]pyridine-4-carboxylic acid

Standard CAS: 1418274-28-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1418274-28-8
Multi CAS
No
Molecular Formula
C28H22Cl3N3O5
Molecular Weight
586.800000
Exact Mass
585.062504
SMILES
C1CC1C2=C(C(=NO2)C3=C(C=CC=C3Cl)Cl)COC4=CC(=C(C=C4)C5(CN(C5)C6=NC=CC(=C6)C(=O)O)O)Cl
InChI
InChI=1S/C28H22Cl3N3O5/c29-20-2-1-3-21(30)24(20)25-18(26(39-33-25)15-4-5-15)12-38-17-6-7-19(22(31)11-17)28(37)13-34(14-28)23-10-16(27(35)36)8-9-32-23/h1-3,6-11,15,37H,4-5,12-14H2,(H,35,36)
InChIKey
KZSKGLFYQAYZCO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
23
Fraction Csp3
0.25
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
2
Molar refractivity
147.02
TPSA
108.92

LogP / Solubility

WLOGP
6.56
MLOGP
5.82
XLogP3
5.3
Consensus LogP
5.89
Log S (ESOL)
-7.52
Class (ESOL)
Insoluble
Log S (Ali)
-9.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.88
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.64

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5

Safety & Transport

Pictogram(s)
Corrosive Acute Toxic Environmental Hazard
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P260, P262, P264, P264+P265, P270, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P361+P364, P363, P391, P405, and P501

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