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[ CAS No. 1208077-88-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1208077-88-6
Chemical Structure| 1208077-88-6
Chemical Structure| 1208077-88-6
Structure of 1208077-88-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1208077-88-6 ]

CAS No. :1208077-88-6 MDL No. :MFCD13176522
Formula : C8H6F3NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :YNGWPMPAPRAOOE-UHFFFAOYSA-N
M.W : 205.13 Pubchem ID :50998439
Synonyms :

Calculated chemistry of [ 1208077-88-6 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 41.56
TPSA : 63.32 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.93
Log Po/w (XLOGP3) : 0.32
Log Po/w (WLOGP) : 2.66
Log Po/w (MLOGP) : 1.65
Log Po/w (SILICOS-IT) : 1.55
Consensus Log Po/w : 1.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.5
Solubility : 6.51 mg/ml ; 0.0317 mol/l
Class : Very soluble
Log S (Ali) : -1.21
Solubility : 12.6 mg/ml ; 0.0612 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.3
Solubility : 1.02 mg/ml ; 0.00497 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.28

Safety of [ 1208077-88-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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