CAS RN: 2750119-14-1
6PPD-quinone-D5
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250701 | 1mg | Out of stock | 8-10 business days | Inquiry |
2750119-14-1 / 2-(4-methylpentan-2-ylamino)-5-(2,3,4,5,6-pentadeuterioanilino)cyclohexa-2,5-diene-1,4-dione
6PPD-quinone-d5 | 2-((4-Methylpentan-2-yl)amino)-5-(phenylamino)cyclohexa-2,5-diene-1,4-dione D5 (Aniline D5); 6PPD-quinone D5; 6PPD-Quinone D5 | DTXSID901355968
Basic Information
CAS
2750119-14-1
Multi CAS
No
Molecular Formula
C18H22N2O2
Molecular Weight
303.400000
Exact Mass
303.199512
SMILES
CC(C)CC(C)NC1=CC(=O)C(=CC1=O)NC2=CC=CC=C2
InChI
InChI=1S/C18H22N2O2/c1-12(2)9-13(3)19-15-10-18(22)16(11-17(15)21)20-14-7-5-4-6-8-14/h4-8,10-13,19-20H,9H2,1-3H3/i4D,5D,6D,7D,8D
InChIKey
UBMGKRIXKUIXFQ-UPKDRLQUSA-N
Synonyms
6PPD-quinone-d5
2-((4-Methylpentan-2-yl)amino)-5-(phenylamino)cyclohexa-2,5-diene-1,4-dione D5 (Aniline D5); 6PPD-quinone D5; 6PPD-Quinone D5
DTXSID901355968
EX-A13884
HY-152039S
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
88.3
TPSA
58.2
LogP / Solubility
WLOGP
3.04
MLOGP
2.69
XLogP3
4.1
Consensus LogP
3.28
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.84
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.38
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
Yes
Synthetic Accessibility
3
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