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[ CAS No. 855343-01-0 ] {[proInfo.proName]}

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Chemical Structure| 855343-01-0
Chemical Structure| 855343-01-0
Structure of 855343-01-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 855343-01-0 ]

CAS No. :855343-01-0 MDL No. :MFCD11877827
Formula : C8H4BrClO Boiling Point : -
Linear Structure Formula :- InChI Key :QNZKCAHQZRFCHA-UHFFFAOYSA-N
M.W : 231.47 Pubchem ID :57840183
Synonyms :

Calculated chemistry of [ 855343-01-0 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.92
TPSA : 13.14 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.43
Log Po/w (XLOGP3) : 3.64
Log Po/w (WLOGP) : 3.85
Log Po/w (MLOGP) : 2.87
Log Po/w (SILICOS-IT) : 3.71
Consensus Log Po/w : 3.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.17
Solubility : 0.0155 mg/ml ; 0.000067 mol/l
Class : Moderately soluble
Log S (Ali) : -3.6
Solubility : 0.0576 mg/ml ; 0.000249 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.76
Solubility : 0.004 mg/ml ; 0.0000173 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.6

Safety of [ 855343-01-0 ]

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:
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