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[ CAS No. 1082066-52-1 ] {[proInfo.proName]}

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Chemical Structure| 1082066-52-1
Chemical Structure| 1082066-52-1
Structure of 1082066-52-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1082066-52-1 ]

CAS No. :1082066-52-1 MDL No. :MFCD13181609
Formula : C7H8BFO3 Boiling Point : -
Linear Structure Formula :- InChI Key :ZAGFMKDDCAZZOI-UHFFFAOYSA-N
M.W : 169.95 Pubchem ID :57497267
Synonyms :

Calculated chemistry of [ 1082066-52-1 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 42.35
TPSA : 60.69 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.04
Log Po/w (WLOGP) : -0.73
Log Po/w (MLOGP) : 0.17
Log Po/w (SILICOS-IT) : -0.47
Consensus Log Po/w : -0.2

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.16
Solubility : 11.8 mg/ml ; 0.0697 mol/l
Class : Very soluble
Log S (Ali) : -0.87
Solubility : 23.1 mg/ml ; 0.136 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.39
Solubility : 6.91 mg/ml ; 0.0406 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 1082066-52-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1082066-52-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 1082066-52-1 ]

[ 1082066-52-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1082066-52-1 ]
  • C20H24BrN3O2 [ No CAS ]
  • 2-amino-N-((1S,2S)-2-((3,4-dimethylbenzyl)oxy)cyclopentyl)-5-(3-fluoro-4-(hydroxymethyl)phenyl)nicotinamide [ No CAS ]
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