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[ CAS No. 207974-09-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 207974-09-2
Chemical Structure| 207974-09-2
Chemical Structure| 207974-09-2
Structure of 207974-09-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 207974-09-2 ]

CAS No. :207974-09-2 MDL No. :MFCD00061167
Formula : C8H6F4O Boiling Point : -
Linear Structure Formula :- InChI Key :LFWIVOZRZSAKAL-UHFFFAOYSA-N
M.W :194.13 Pubchem ID :589459
Synonyms :

Calculated chemistry of [ 207974-09-2 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.53
TPSA : 20.23 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) : -6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.92
Log Po/w (XLOGP3) : 2.02
Log Po/w (WLOGP) : 3.76
Log Po/w (MLOGP) : 3.03
Log Po/w (SILICOS-IT) : 3.12
Consensus Log Po/w : 2.77

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.53
Solubility : 0.579 mg/ml ; 0.00298 mol/l
Class : Soluble
Log S (Ali) : -2.07
Solubility : 1.64 mg/ml ; 0.00847 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.4
Solubility : 0.078 mg/ml ; 0.000402 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 207974-09-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338-P304+P340-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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