CAS RN: 86384-98-7
CV 159
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS86384-98-7
- Purity/Analytical Methods: >99.0%
86384-98-7 / 3-O-methyl 5-O-[6-[(5-phenyl-1H-pyrazol-3-yl)oxy]hexyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Basic Information
CAS
86384-98-7
Multi CAS
Yes
Molecular Formula
C31H34N4O7
Molecular Weight
574.600000
Exact Mass
574.242749
InChI
InChI=1S/C31H34N4O7/c1-20-27(30(36)40-3)29(23-14-11-15-24(18-23)35(38)39)28(21(2)32-20)31(37)42-17-10-5-4-9-16-41-26-19-25(33-34-26)22-12-7-6-8-13-22/h6-8,11-15,18-19,29,32H,4-5,9-10,16-17H2,1-3H3,(H,33,34)
InChIKey
OOKHXFXYNBTHHR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
17
Fraction Csp3
0.32
Rotatable bonds
13
H-bond acceptors
9
H-bond donors
2
Molar refractivity
155.33
TPSA
145.68
LogP / Solubility
WLOGP
5.58
MLOGP
4.95
XLogP3
5.9
Consensus LogP
5.48
Log S (ESOL)
-6.36
Class (ESOL)
Insoluble
Log S (Ali)
-8.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.58
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.27
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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