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[ CAS No. 1209335-53-4 ] {[proInfo.proName]}

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Chemical Structure| 1209335-53-4
Chemical Structure| 1209335-53-4
Structure of 1209335-53-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1209335-53-4 ]

CAS No. :1209335-53-4 MDL No. :MFCD11226828
Formula : C6H7BrClNO Boiling Point : -
Linear Structure Formula :- InChI Key :RMMARTLPJIOTDK-UHFFFAOYSA-N
M.W : 224.48 Pubchem ID :45789721
Synonyms :

Calculated chemistry of [ 1209335-53-4 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.39
TPSA : 22.12 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) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.32
Log Po/w (WLOGP) : 2.65
Log Po/w (MLOGP) : 1.25
Log Po/w (SILICOS-IT) : 2.04
Consensus Log Po/w : 1.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.07
Solubility : 0.19 mg/ml ; 0.000848 mol/l
Class : Soluble
Log S (Ali) : -2.42
Solubility : 0.847 mg/ml ; 0.00377 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.01
Solubility : 0.221 mg/ml ; 0.000986 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 1209335-53-4 ]

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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