CAS RN: 1646152-47-7
Methyl 5-Methoxy-4-((4-Methoxybenzyl)oxy)-2-nitrobenzoate
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1646152-47-7
- Purity/Analytical Methods: >99.0%
1646152-47-7 / methyl 5-methoxy-4-[(4-methoxyphenyl)methoxy]-2-nitrobenzoate
Basic Information
CAS
1646152-47-7
Multi CAS
No
Molecular Formula
C17H17NO7
Molecular Weight
347.300000
Exact Mass
347.100502
SMILES
COC1=CC=C(C=C1)COC2=C(C=C(C(=C2)[N+](=O)[O-])C(=O)OC)OC
InChI
InChI=1S/C17H17NO7/c1-22-12-6-4-11(5-7-12)10-25-16-9-14(18(20)21)13(17(19)24-3)8-15(16)23-2/h4-9H,10H2,1-3H3
InChIKey
LVUGDOXIXJYTGZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
7
H-bond acceptors
7
Molar refractivity
88.31
TPSA
97.13
LogP / Solubility
WLOGP
2.98
MLOGP
2.64
XLogP3
3
Consensus LogP
2.87
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.23
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)
-2.72
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
2.5
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