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[ CAS No. 1214385-51-9 ] {[proInfo.proName]}

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Chemical Structure| 1214385-51-9
Chemical Structure| 1214385-51-9
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Product Details of [ 1214385-51-9 ]

CAS No. :1214385-51-9 MDL No. :MFCD13185807
Formula : C6H4BrNO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :YVVISLCKIQNUDL-UHFFFAOYSA-N
M.W : 218.00 Pubchem ID :66570682
Synonyms :

Calculated chemistry of [ 1214385-51-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.92
TPSA : 70.42 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.97
Log Po/w (XLOGP3) : 1.38
Log Po/w (WLOGP) : 1.25
Log Po/w (MLOGP) : -0.52
Log Po/w (SILICOS-IT) : 0.96
Consensus Log Po/w : 0.81

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.4
Solubility : 0.871 mg/ml ; 0.00399 mol/l
Class : Soluble
Log S (Ali) : -2.46
Solubility : 0.752 mg/ml ; 0.00345 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.68
Solubility : 4.52 mg/ml ; 0.0207 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 1214385-51-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:
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