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[ CAS No. 1128-74-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1128-74-1
Chemical Structure| 1128-74-1
Structure of 1128-74-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1128-74-1 ]

CAS No. :1128-74-1 MDL No. :MFCD02683029
Formula : C10H8FN Boiling Point : -
Linear Structure Formula :- InChI Key :AYSKNDXTWPNRKG-UHFFFAOYSA-N
M.W : 161.18 Pubchem ID :2779075
Synonyms :

Calculated chemistry of [ 1128-74-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.67
TPSA : 12.89 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 2.69
Log Po/w (WLOGP) : 3.1
Log Po/w (MLOGP) : 2.56
Log Po/w (SILICOS-IT) : 3.34
Consensus Log Po/w : 2.76

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.15
Solubility : 0.114 mg/ml ; 0.000707 mol/l
Class : Soluble
Log S (Ali) : -2.61
Solubility : 0.393 mg/ml ; 0.00244 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.36
Solubility : 0.0071 mg/ml ; 0.0000441 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 1128-74-1 ]

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