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[ CAS No. 50720-12-2 ] {[proInfo.proName]}

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Chemical Structure| 50720-12-2
Chemical Structure| 50720-12-2
Structure of 50720-12-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 50720-12-2 ]

CAS No. :50720-12-2 MDL No. :MFCD00234169
Formula : C6H6BrNO Boiling Point : No data available
Linear Structure Formula :- InChI Key :FZWUIWQMJFAWJW-UHFFFAOYSA-N
M.W : 188.02 Pubchem ID :817163
Synonyms :

Calculated chemistry of [ 50720-12-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.43
TPSA : 22.12 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) : -6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 1.51
Log Po/w (WLOGP) : 1.85
Log Po/w (MLOGP) : 0.92
Log Po/w (SILICOS-IT) : 2.04
Consensus Log Po/w : 1.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.38
Solubility : 0.776 mg/ml ; 0.00413 mol/l
Class : Soluble
Log S (Ali) : -1.58
Solubility : 4.92 mg/ml ; 0.0261 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.01
Solubility : 0.185 mg/ml ; 0.000986 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.76

Safety of [ 50720-12-2 ]

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