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[ CAS No. 876161-05-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 876161-05-6
Chemical Structure| 876161-05-6
Chemical Structure| 876161-05-6
Structure of 876161-05-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 876161-05-6 ]

CAS No. :876161-05-6 MDL No. :MFCD09909672
Formula : C5H3BrN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :NPJHCKULJAIWGV-UHFFFAOYSA-N
M.W : 202.99 Pubchem ID :18779790
Synonyms :

Calculated chemistry of [ 876161-05-6 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.69
TPSA : 63.08 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.76
Log Po/w (XLOGP3) : 0.67
Log Po/w (WLOGP) : 0.94
Log Po/w (MLOGP) : -0.43
Log Po/w (SILICOS-IT) : 1.01
Consensus Log Po/w : 0.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.9
Solubility : 2.56 mg/ml ; 0.0126 mol/l
Class : Very soluble
Log S (Ali) : -1.57
Solubility : 5.45 mg/ml ; 0.0268 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.88
Solubility : 2.65 mg/ml ; 0.0131 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.0

Safety of [ 876161-05-6 ]

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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