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[ CAS No. 59772-49-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 59772-49-5
Chemical Structure| 59772-49-5
Structure of 59772-49-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 59772-49-5 ]

CAS No. :59772-49-5 MDL No. :MFCD11977383
Formula : C6H5BrClN Boiling Point : -
Linear Structure Formula :- InChI Key :BIMSFWCFKDVSNO-UHFFFAOYSA-N
M.W : 206.47 Pubchem ID :12406853
Synonyms :

Calculated chemistry of [ 59772-49-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.56
TPSA : 26.02 ?2

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) : -5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 2.88
Log Po/w (WLOGP) : 2.69
Log Po/w (MLOGP) : 2.84
Log Po/w (SILICOS-IT) : 2.46
Consensus Log Po/w : 2.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.43
Solubility : 0.0771 mg/ml ; 0.000373 mol/l
Class : Soluble
Log S (Ali) : -3.09
Solubility : 0.169 mg/ml ; 0.00082 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.51
Solubility : 0.0635 mg/ml ; 0.000308 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 59772-49-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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