CAS RN: 1675821-32-5
EML 425
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1675821-32-5
- Purity/Analytical Methods: >99.0%
1675821-32-5 / 1,3-dibenzyl-5-[(4-hydroxy-2,6-dimethylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
Basic Information
CAS
1675821-32-5
Multi CAS
No
Molecular Formula
C27H24N2O4
Molecular Weight
440.500000
Exact Mass
440.173607
SMILES
CC1=CC(=CC(=C1C=C2C(=O)N(C(=O)N(C2=O)CC3=CC=CC=C3)CC4=CC=CC=C4)C)O
InChI
InChI=1S/C27H24N2O4/c1-18-13-22(30)14-19(2)23(18)15-24-25(31)28(16-20-9-5-3-6-10-20)27(33)29(26(24)32)17-21-11-7-4-8-12-21/h3-15,30H,16-17H2,1-2H3
InChIKey
LUGQBJDYUPNAQQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.15
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
124.94
TPSA
77.92
LogP / Solubility
WLOGP
4.58
MLOGP
4.06
XLogP3
4.7
Consensus LogP
4.45
Log S (ESOL)
-5.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.93
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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