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CAS 62004-35-7 LFM-A13 molecular structure lightbox
CAS RN: 62004-35-7

LFM-A13

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6 package records6 with current stock1 grade group
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Batchno.20260607 100mg In stock Inquiry
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  • Product code: ICTL0309
  • Purity/Analytical Methods: >98.0%(HPLC)
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62004-35-7 / (Z)-2-cyano-N-(2,5-dibromophenyl)-3-hydroxybut-2-enamide

Standard CAS: 62004-35-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
62004-35-7
Multi CAS
Yes
Molecular Formula
C11H8BR2N2O2
Molecular Weight
360.000000
Exact Mass
359.893200
InChI
InChI=1S/C11H8Br2N2O2/c1-6(16)8(5-14)11(17)15-10-4-7(12)2-3-9(10)13/h2-4,16H,1H3,(H,15,17)/b8-6-
InChIKey
UVSVTDVJQAJIFG-VURMDHGXSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
71.41
TPSA
73.12

LogP / Solubility

WLOGP
3.51
MLOGP
3.1
XLogP3
3.8
Consensus LogP
3.47
Log S (ESOL)
-4.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.15
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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