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[ CAS No. 418785-68-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 418785-68-9
Chemical Structure| 418785-68-9
Chemical Structure| 418785-68-9
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Quality Control of [ 418785-68-9 ]

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Product Details of [ 418785-68-9 ]

CAS No. :418785-68-9 MDL No. :MFCD01135302
Formula : C12H12FNO Boiling Point : -
Linear Structure Formula :- InChI Key :MAYDRJROPUTKBT-UHFFFAOYSA-N
M.W : 205.23 Pubchem ID :2852805
Synonyms :

Calculated chemistry of [ 418785-68-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.17
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.42
TPSA : 25.17 Ų

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) : -5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.61
Log Po/w (XLOGP3) : 2.97
Log Po/w (WLOGP) : 3.42
Log Po/w (MLOGP) : 2.2
Log Po/w (SILICOS-IT) : 3.36
Consensus Log Po/w : 2.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.33
Solubility : 0.0964 mg/ml ; 0.00047 mol/l
Class : Soluble
Log S (Ali) : -3.16
Solubility : 0.141 mg/ml ; 0.000689 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.26
Solubility : 0.00114 mg/ml ; 0.00000553 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 418785-68-9 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:
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