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Product Details of [ 261373-04-0 ]

CAS No. :261373-04-0 MDL No. :MFCD03095214
Formula : C6H5Br2N Boiling Point : No data available
Linear Structure Formula :- InChI Key :BEAADMGNHFDPOM-UHFFFAOYSA-N
M.W : 250.92 Pubchem ID :22280663
Synonyms :

Calculated chemistry of [ 261373-04-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.6
TPSA : 12.89 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) : -5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.27
Log Po/w (XLOGP3) : 2.97
Log Po/w (WLOGP) : 2.92
Log Po/w (MLOGP) : 2.33
Log Po/w (SILICOS-IT) : 3.18
Consensus Log Po/w : 2.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.76
Solubility : 0.0436 mg/ml ; 0.000174 mol/l
Class : Soluble
Log S (Ali) : -2.9
Solubility : 0.313 mg/ml ; 0.00125 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.12
Solubility : 0.019 mg/ml ; 0.0000757 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.74

Safety of [ 261373-04-0 ]

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