CAS RN: 376591-94-5
2′-Methoxy-3′-nitro-biphenyl-3-carboxylic acid
Product Availability
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3 package records3 with current stock1 grade group
- Product code: LINM887650
376591-94-5 / 3-(2-methoxy-3-nitrophenyl)benzoic acid
Basic Information
CAS
376591-94-5
Multi CAS
No
Molecular Formula
C14H11NO5
Molecular Weight
273.240000
Exact Mass
273.063722
InChI
InChI=1S/C14H11NO5/c1-20-13-11(6-3-7-12(13)15(18)19)9-4-2-5-10(8-9)14(16)17/h2-8H,1H3,(H,16,17)
InChIKey
AAPGMCIBKOSNAL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
72.04
TPSA
89.67
LogP / Solubility
WLOGP
2.97
MLOGP
2.62
XLogP3
2.9
Consensus LogP
2.83
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.38
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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