CAS RN: 2230186-18-0
2230186-18-0
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS2230186-18-0
- Purity/Analytical Methods: >99.0%
2230186-18-0 / 2-[[1-(2-chlorophenyl)-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
Basic Information
CAS
2230186-18-0
Multi CAS
No
Molecular Formula
C23H23ClN2O4
Molecular Weight
426.900000
Exact Mass
426.134635
SMILES
CC(C)(C(=O)O)OCC1=NN(C(=C1)C2=CC(=CC=C2)OC3CC3)C4=CC=CC=C4Cl
InChI
InChI=1S/C23H23ClN2O4/c1-23(2,22(27)28)29-14-16-13-21(26(25-16)20-9-4-3-8-19(20)24)15-6-5-7-18(12-15)30-17-10-11-17/h3-9,12-13,17H,10-11,14H2,1-2H3,(H,27,28)
InChIKey
PZHRLEZWTVYGMP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
17
Fraction Csp3
0.3
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
1
Molar refractivity
114.16
TPSA
73.58
LogP / Solubility
WLOGP
5.11
MLOGP
4.53
XLogP3
4.6
Consensus LogP
4.75
Log S (ESOL)
-5.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.64
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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