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Product Details of [ 439280-18-9 ]

CAS No. :439280-18-9 MDL No. :MFCD06797883
Formula : C8H6FNO Boiling Point : -
Linear Structure Formula :- InChI Key :GWZXPLKMHPCXDE-UHFFFAOYSA-N
M.W : 151.14 Pubchem ID :10630684
Synonyms :

Calculated chemistry of [ 439280-18-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.61
TPSA : 33.02 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) : -6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 1.71
Log Po/w (WLOGP) : 2.13
Log Po/w (MLOGP) : 1.55
Log Po/w (SILICOS-IT) : 2.21
Consensus Log Po/w : 1.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.19
Solubility : 0.971 mg/ml ; 0.00643 mol/l
Class : Soluble
Log S (Ali) : -2.02
Solubility : 1.45 mg/ml ; 0.00957 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.87
Solubility : 0.203 mg/ml ; 0.00134 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 439280-18-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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