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[ CAS No. 181144-66-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 181144-66-1
Chemical Structure| 181144-66-1
Structure of 181144-66-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 181144-66-1 ]

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Product Details of [ 181144-66-1 ]

CAS No. :181144-66-1 MDL No. :MFCD00953614
Formula : C14H12FN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :MHUUDVZSPFRUSK-RQZCQDPDSA-N
M.W : 273.26 Pubchem ID :9816959
Synonyms :

Calculated chemistry of [ 181144-66-1 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 72.47
TPSA : 76.71 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 3.12
Log Po/w (WLOGP) : 3.04
Log Po/w (MLOGP) : 2.66
Log Po/w (SILICOS-IT) : 2.18
Consensus Log Po/w : 2.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.61
Solubility : 0.0665 mg/ml ; 0.000243 mol/l
Class : Soluble
Log S (Ali) : -4.4
Solubility : 0.0109 mg/ml ; 0.0000398 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.67
Solubility : 0.00587 mg/ml ; 0.0000215 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.4

Safety of [ 181144-66-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330-P501 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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