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CAS 82560-54-1 Benfuracarb solution, 0.110mg/ml molecular structure lightbox
CAS RN: 82560-54-1

Benfuracarb solution, 0.110mg/ml

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2 package records2 with current stock2 grade groups
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Batchno.20251031 1ml In stock Inquiry
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  • Product code: LINB802996
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82560-54-1 / ethyl 3-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-propan-2-ylamino]propanoate

Standard CAS: 82560-54-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
82560-54-1
Multi CAS
Yes
Molecular Formula
C20H30N2O5S
Molecular Weight
410.500000
Exact Mass
410.187543
InChI
InChI=1S/C20H30N2O5S/c1-7-25-17(23)11-12-22(14(2)3)28-21(6)19(24)26-16-10-8-9-15-13-20(4,5)27-18(15)16/h8-10,14H,7,11-13H2,1-6H3
InChIKey
FYZBOYWSHKHDMT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
8
H-bond acceptors
7
Molar refractivity
109.32
TPSA
68.31

LogP / Solubility

WLOGP
4.06
MLOGP
3.6
XLogP3
4.2
Consensus LogP
3.95
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.66
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)
-2.34

Drug-likeness / Medicinal Chemistry

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

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