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CAS 1185240-53-2 dl-Benflumelol-d18 molecular structure lightbox
CAS RN: 1185240-53-2

dl-Benflumelol-d18

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Batchno.20250908 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1185240-53-2
  • Purity/Analytical Methods: >99.0%
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1185240-53-2 / 2-[bis(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)amino]-1-[(9Z)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol

Lumefantrine-d18 | Lumefantrine D18 | dl-Benflumelol-d18

Standard CAS: 1185240-53-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1185240-53-2
Multi CAS
Yes
Molecular Formula
C30H32Cl3NO
Molecular Weight
547.000000
Exact Mass
545.267929
SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])N(CC(C1=CC(=CC\2=C1C3=C(/C2=C/C4=CC=C(C=C4)Cl)C=C(C=C3)Cl)Cl)O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
InChI
InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3/b25-15-/i1D3,2D3,3D2,4D2,5D2,6D2,13D2,14D2
InChIKey
DYLGFOYVTXJFJP-OASVJRPASA-N
Synonyms
Lumefantrine-d18 Lumefantrine D18 dl-Benflumelol-d18 2-[bis(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)amino]-1-[(9Z)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol Benflumetol D18

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
18
Fraction Csp3
0.33
Rotatable bonds
10
H-bond acceptors
2
H-bond donors
1
Molar refractivity
151.54
TPSA
23.47

LogP / Solubility

WLOGP
9.15
MLOGP
8.09
XLogP3
8.7
Consensus LogP
8.65
Log S (ESOL)
-8.61
Class (ESOL)
Insoluble
Log S (Ali)
-10.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.89
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.55

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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