CAS RN: 1246929-01-0
EltroMbopag Methyl Ester
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1246929-01-0
- Purity/Analytical Methods: >99.0%
1246929-01-0 / methyl 3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoate
Basic Information
CAS
1246929-01-0
Multi CAS
No
Molecular Formula
C26H24N4O4
Molecular Weight
456.500000
Exact Mass
456.179755
SMILES
CC1=C(C=C(C=C1)N2C(=O)C(=C(N2)C)N=NC3=CC=CC(=C3O)C4=CC(=CC=C4)C(=O)OC)C
InChI
InChI=1S/C26H24N4O4/c1-15-11-12-20(13-16(15)2)30-25(32)23(17(3)29-30)28-27-22-10-6-9-21(24(22)31)18-7-5-8-19(14-18)26(33)34-4/h5-14,29,31H,1-4H3
InChIKey
ZFOIOIMYYANYQN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
23
Fraction Csp3
0.15
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
2
Molar refractivity
129.66
TPSA
109.04
LogP / Solubility
WLOGP
5.67
MLOGP
5.02
XLogP3
5.7
Consensus LogP
5.46
Log S (ESOL)
-6.41
Class (ESOL)
Insoluble
Log S (Ali)
-7.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.93
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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