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[ CAS No. 102185-33-1 ] {[proInfo.proName]}

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Chemical Structure| 102185-33-1
Chemical Structure| 102185-33-1
Structure of 102185-33-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 102185-33-1 ]

CAS No. :102185-33-1 MDL No. :MFCD00036757
Formula : C8H4BrClNNa2O4P Boiling Point : -
Linear Structure Formula :- InChI Key :OAZUOCJOEUNDEK-UHFFFAOYSA-L
M.W : 370.43 Pubchem ID :6097197
Synonyms :

Calculated chemistry of [ 102185-33-1 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 60.62
TPSA : 98.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : -13.75
Log Po/w (XLOGP3) : 1.71
Log Po/w (WLOGP) : 3.93
Log Po/w (MLOGP) : 1.2
Log Po/w (SILICOS-IT) : 2.12
Consensus Log Po/w : -0.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.45
Solubility : 0.131 mg/ml ; 0.000353 mol/l
Class : Soluble
Log S (Ali) : -3.38
Solubility : 0.153 mg/ml ; 0.000413 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.33
Solubility : 0.171 mg/ml ; 0.000462 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.59

Safety of [ 102185-33-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P271-P280 UN#:N/A
Hazard Statements:H319-H315-H335 Packing Group:N/A
GHS Pictogram:
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