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[ CAS No. 1353856-72-0 ] {[proInfo.proName]}

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Chemical Structure| 1353856-72-0
Chemical Structure| 1353856-72-0
Structure of 1353856-72-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1353856-72-0 ]

CAS No. :1353856-72-0 MDL No. :MFCD21099906
Formula : C7H5BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :DDQBOHVZSQPJII-UHFFFAOYSA-N
M.W : 197.03 Pubchem ID :66520987
Synonyms :

Calculated chemistry of [ 1353856-72-0 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.62
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) : -6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : 1.96
Log Po/w (WLOGP) : 2.02
Log Po/w (MLOGP) : 0.89
Log Po/w (SILICOS-IT) : 2.44
Consensus Log Po/w : 1.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.74
Solubility : 0.358 mg/ml ; 0.00182 mol/l
Class : Soluble
Log S (Ali) : -2.36
Solubility : 0.869 mg/ml ; 0.00441 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.35
Solubility : 0.0872 mg/ml ; 0.000443 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.08

Safety of [ 1353856-72-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
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