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[ CAS No. 1214334-83-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1214334-83-4
Chemical Structure| 1214334-83-4
Chemical Structure| 1214334-83-4
Structure of 1214334-83-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1214334-83-4 ]

CAS No. :1214334-83-4 MDL No. :MFCD13185874
Formula : C8H3BrF3NO Boiling Point : -
Linear Structure Formula :- InChI Key :KQXCJMGFMNVWGL-UHFFFAOYSA-N
M.W : 266.01 Pubchem ID :18782483
Synonyms :

Calculated chemistry of [ 1214334-83-4 ]      Expand+

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 : 0.0
Molar Refractivity : 45.54
TPSA : 33.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.19
Log Po/w (XLOGP3) : 3.51
Log Po/w (WLOGP) : 4.48
Log Po/w (MLOGP) : 2.3
Log Po/w (SILICOS-IT) : 3.07
Consensus Log Po/w : 3.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.89
Solubility : 0.0346 mg/ml ; 0.00013 mol/l
Class : Soluble
Log S (Ali) : -3.89
Solubility : 0.0345 mg/ml ; 0.00013 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.96
Solubility : 0.0289 mg/ml ; 0.000109 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 1214334-83-4 ]

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