CAS RN: 544478-19-5
MRS 1845
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS544478-19-5
- Purity/Analytical Methods: >99.0%
544478-19-5 / 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1-prop-2-ynyl-4H-pyridine-3,5-dicarboxylate
Basic Information
CAS
544478-19-5
Multi CAS
Yes
Molecular Formula
C21H22N2O6
Molecular Weight
398.400000
Exact Mass
398.147786
InChI
InChI=1S/C21H22N2O6/c1-6-11-22-13(3)17(20(24)28-5)19(18(14(22)4)21(25)29-7-2)15-9-8-10-16(12-15)23(26)27/h1,8-10,12,19H,7,11H2,2-5H3
InChIKey
BITHABUTZRAUGT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
7
Molar refractivity
105.43
TPSA
98.98
LogP / Solubility
WLOGP
2.91
MLOGP
2.59
XLogP3
3.1
Consensus LogP
2.87
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.39
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
Yes
Log Kp (skin permeation)
-3.08
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
3
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