CAS RN: 87815-77-8
4-(cyclohexylamino)-3-nitro-benzoic acid ethyl ester
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS87815-77-8
- Purity/Analytical Methods: >99.0%
87815-77-8 / ethyl 4-(cyclohexylamino)-3-nitrobenzoate
Basic Information
CAS
87815-77-8
Multi CAS
No
Molecular Formula
C15H20N2O4
Molecular Weight
292.330000
Exact Mass
292.142307
InChI
InChI=1S/C15H20N2O4/c1-2-21-15(18)11-8-9-13(14(10-11)17(19)20)16-12-6-4-3-5-7-12/h8-10,12,16H,2-7H2,1H3
InChIKey
PALYDABJRIWMKF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
79.55
TPSA
81.47
LogP / Solubility
WLOGP
3.52
MLOGP
3.11
XLogP3
4.3
Consensus LogP
3.64
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.08
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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