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[ CAS No. 86786-89-2 ] {[proInfo.proName]}

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Chemical Structure| 86786-89-2
Chemical Structure| 86786-89-2
Structure of 86786-89-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 86786-89-2 ]

CAS No. :86786-89-2 MDL No. :MFCD11053363
Formula : C19H18FNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ISGYBTOINXAQJG-UHFFFAOYSA-N
M.W : 311.35 Pubchem ID :14993610
Synonyms :

Calculated chemistry of [ 86786-89-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.26
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 86.71
TPSA : 50.09 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.66
Log Po/w (XLOGP3) : 5.57
Log Po/w (WLOGP) : 5.07
Log Po/w (MLOGP) : 4.32
Log Po/w (SILICOS-IT) : 5.38
Consensus Log Po/w : 4.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.2
Solubility : 0.00195 mg/ml ; 0.00000626 mol/l
Class : Moderately soluble
Log S (Ali) : -6.38
Solubility : 0.000129 mg/ml ; 0.000000414 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.96
Solubility : 0.0000342 mg/ml ; 0.00000011 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.53

Safety of [ 86786-89-2 ]

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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