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[ CAS No. 64154-10-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 64154-10-5
Chemical Structure| 64154-10-5
Chemical Structure| 64154-10-5
Structure of 64154-10-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 64154-10-5 ]

CAS No. :64154-10-5 MDL No. :MFCD02708232
Formula : C7H5BrO3 Boiling Point : -
Linear Structure Formula :- InChI Key :IIMYTCICBUBFJH-DUXPYHPUSA-N
M.W : 217.02 Pubchem ID :946089
Synonyms :

Calculated chemistry of [ 64154-10-5 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.08
TPSA : 50.44 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) : -6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.67
Log Po/w (XLOGP3) : 1.54
Log Po/w (WLOGP) : 2.03
Log Po/w (MLOGP) : 0.78
Log Po/w (SILICOS-IT) : 1.78
Consensus Log Po/w : 1.56

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.36
Solubility : 0.947 mg/ml ; 0.00436 mol/l
Class : Soluble
Log S (Ali) : -2.21
Solubility : 1.34 mg/ml ; 0.00619 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.93
Solubility : 2.53 mg/ml ; 0.0116 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.51

Safety of [ 64154-10-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 UN#:
Hazard Statements:H302-H312-H332 Packing Group:
GHS Pictogram:
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