CAS RN: 102187-19-9
2-Phenylcarbamoyl-1,4-naphthoquinone-4-(4-diethylamino-2-methylphenyl)imine
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250429 | 1g | In stock | Shanghai, Shandong | Inquiry |
- Product code: ICTP1149
- Purity/Analytical Methods: >98.0%(T)
102187-19-9 / 4-[4-(diethylamino)-2-methylphenyl]imino-1-oxo-N-phenylnaphthalene-2-carboxamide
Basic Information
CAS
102187-19-9
Multi CAS
No
Molecular Formula
C28H27N3O2
Molecular Weight
437.500000
Exact Mass
437.210327
SMILES
CCN(CC)C1=CC(=C(C=C1)N=C2C=C(C(=O)C3=CC=CC=C32)C(=O)NC4=CC=CC=C4)C
InChI
InChI=1S/C28H27N3O2/c1-4-31(5-2)21-15-16-25(19(3)17-21)30-26-18-24(27(32)23-14-10-9-13-22(23)26)28(33)29-20-11-7-6-8-12-20/h6-18H,4-5H2,1-3H3,(H,29,33)
InChIKey
ZYKBEIDPRRYKKQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.18
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
134.86
TPSA
61.77
LogP / Solubility
WLOGP
5.72
MLOGP
5.07
XLogP3
5.6
Consensus LogP
5.46
Log S (ESOL)
-6.17
Class (ESOL)
Insoluble
Log S (Ali)
-7.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.97
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-1.33
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
