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[ CAS No. 885518-26-3 ] {[proInfo.proName]}

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Chemical Structure| 885518-26-3
Chemical Structure| 885518-26-3
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Product Details of [ 885518-26-3 ]

CAS No. :885518-26-3 MDL No. :MFCD07357295
Formula : C8H7FN2 Boiling Point : -
Linear Structure Formula :- InChI Key :RCBICGWTJATNNU-UHFFFAOYSA-N
M.W : 150.15 Pubchem ID :24728023
Synonyms :

Calculated chemistry of [ 885518-26-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 42.66
TPSA : 41.81 Ų

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) : -6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.14
Log Po/w (XLOGP3) : 1.47
Log Po/w (WLOGP) : 2.32
Log Po/w (MLOGP) : 1.34
Log Po/w (SILICOS-IT) : 2.22
Consensus Log Po/w : 1.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.3
Solubility : 0.748 mg/ml ; 0.00498 mol/l
Class : Soluble
Log S (Ali) : -1.95
Solubility : 1.67 mg/ml ; 0.0111 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.19
Solubility : 0.0981 mg/ml ; 0.000653 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.92

Safety of [ 885518-26-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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