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[ CAS No. 1160574-80-0 ] {[proInfo.proName]}

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Chemical Structure| 1160574-80-0
Chemical Structure| 1160574-80-0
Structure of 1160574-80-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1160574-80-0 ]

CAS No. :1160574-80-0 MDL No. :MFCD11846094
Formula : C8H5BrClIO2 Boiling Point : -
Linear Structure Formula :- InChI Key :APSNCTJNWJPDAS-UHFFFAOYSA-N
M.W : 375.39 Pubchem ID :50997984
Synonyms :

Calculated chemistry of [ 1160574-80-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 63.15
TPSA : 26.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.7
Log Po/w (XLOGP3) : 3.74
Log Po/w (WLOGP) : 3.49
Log Po/w (MLOGP) : 4.07
Log Po/w (SILICOS-IT) : 4.0
Consensus Log Po/w : 3.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.73
Solubility : 0.00694 mg/ml ; 0.0000185 mol/l
Class : Moderately soluble
Log S (Ali) : -3.98
Solubility : 0.0389 mg/ml ; 0.000104 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.83
Solubility : 0.0055 mg/ml ; 0.0000147 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.24

Safety of [ 1160574-80-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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