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CAS 153787-33-8 2,6-Di-tert-butyl-4-(3-Methyl-1-phenyl-5-oxo-4-pyrazolidine)-2,5-cyclohexadiene-1-one molecular structure lightbox
CAS RN: 153787-33-8

2,6-Di-tert-butyl-4-(3-Methyl-1-phenyl-5-oxo-4-pyrazolidine)-2,5-cyclohexadiene-1-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260323 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS153787-33-8
  • Purity/Analytical Methods: >99.0%
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153787-33-8 / 4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-5-methyl-2-phenylpyrazol-3-one

Standard CAS: 153787-33-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
153787-33-8
Multi CAS
No
Molecular Formula
C24H28N2O2
Molecular Weight
376.500000
Exact Mass
376.215078
SMILES
CC1=NN(C(=O)C1=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)C3=CC=CC=C3
InChI
InChI=1S/C24H28N2O2/c1-15-20(22(28)26(25-15)17-11-9-8-10-12-17)16-13-18(23(2,3)4)21(27)19(14-16)24(5,6)7/h8-14H,1-7H3
InChIKey
VJNMCMPRRORYHF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
114.15
TPSA
49.74

LogP / Solubility

WLOGP
5.23
MLOGP
4.63
XLogP3
5.3
Consensus LogP
5.05
Log S (ESOL)
-5.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.57
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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