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CAS 1217018-31-9 N-Acetyl Amonafide-d6 molecular structure lightbox
CAS RN: 1217018-31-9

N-Acetyl Amonafide-d6

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260117 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1217018-31-9
  • Purity/Analytical Methods: >99.0%
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1217018-31-9 / N-[2-[2-[bis(trideuteriomethyl)amino]ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]acetamide

Standard CAS: 1217018-31-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217018-31-9
Multi CAS
No
Molecular Formula
C18H19N3O3
Molecular Weight
331.400000
Exact Mass
331.180302
SMILES
[2H]C([2H])([2H])N(CCN1C(=O)C2=CC=CC3=CC(=CC(=C32)C1=O)NC(=O)C)C([2H])([2H])[2H]
InChI
InChI=1S/C18H19N3O3/c1-11(22)19-13-9-12-5-4-6-14-16(12)15(10-13)18(24)21(17(14)23)8-7-20(2)3/h4-6,9-10H,7-8H2,1-3H3,(H,19,22)/i2D3,3D3
InChIKey
VQQUFGOEIGXAOM-XERRXZQWSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
10
Fraction Csp3
0.28
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
92.17
TPSA
69.72

LogP / Solubility

WLOGP
1.96
MLOGP
1.74
XLogP3
1.4
Consensus LogP
1.7
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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