![CAS 667446-82-4 4-[4-(2-chlorophenoxy)anilino]-4-oxobutanoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/667446-82-4.gif)
CAS RN: 667446-82-4
4-[4-(2-chlorophenoxy)anilino]-4-oxobutanoic acid
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS667446-82-4
- Purity/Analytical Methods: >99.0%
667446-82-4 / 4-[4-(2-chlorophenoxy)anilino]-4-oxobutanoic acid
Basic Information
CAS
667446-82-4
Multi CAS
No
Molecular Formula
C16H14CLNO4
Molecular Weight
319.740000
Exact Mass
319.061136
InChI
InChI=1S/C16H14ClNO4/c17-13-3-1-2-4-14(13)22-12-7-5-11(6-8-12)18-15(19)9-10-16(20)21/h1-8H,9-10H2,(H,18,19)(H,20,21)
InChIKey
VVOPBLKAFSPAOG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
83.47
TPSA
75.63
LogP / Solubility
WLOGP
3.94
MLOGP
3.48
XLogP3
2.7
Consensus LogP
3.37
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.72
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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