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[ CAS No. 831203-14-6 ] {[proInfo.proName]}

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Chemical Structure| 831203-14-6
Chemical Structure| 831203-14-6
Structure of 831203-14-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 831203-14-6 ]

CAS No. :831203-14-6 MDL No. :MFCD15526566
Formula : C7H4BrFN2 Boiling Point : -
Linear Structure Formula :- InChI Key :WGJBIRWYBFXNFT-UHFFFAOYSA-N
M.W : 215.02 Pubchem ID :53403676
Synonyms :

Calculated chemistry of [ 831203-14-6 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.42
TPSA : 36.68 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) : -6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.74
Log Po/w (XLOGP3) : 1.33
Log Po/w (WLOGP) : 2.47
Log Po/w (MLOGP) : 1.31
Log Po/w (SILICOS-IT) : 2.73
Consensus Log Po/w : 1.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.35
Solubility : 0.963 mg/ml ; 0.00448 mol/l
Class : Soluble
Log S (Ali) : -1.7
Solubility : 4.27 mg/ml ; 0.0199 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.65
Solubility : 0.0477 mg/ml ; 0.000222 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 831203-14-6 ]

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