CAS RN: 84403-70-3
4-(3-CHLORO-BENZYLOXY)-BENZOIC ACID
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS84403-70-3
- Purity/Analytical Methods: >99.0%
84403-70-3 / 4-[(3-chlorophenyl)methoxy]benzoic acid
Basic Information
CAS
84403-70-3
Multi CAS
No
Molecular Formula
C14H11CLO3
Molecular Weight
262.690000
Exact Mass
262.039672
InChI
InChI=1S/C14H11ClO3/c15-12-3-1-2-10(8-12)9-18-13-6-4-11(5-7-13)14(16)17/h1-8H,9H2,(H,16,17)
InChIKey
QMXPJNHJNFUZAT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
69.19
TPSA
46.53
LogP / Solubility
WLOGP
3.62
MLOGP
3.19
XLogP3
3.5
Consensus LogP
3.44
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.85
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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