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[ CAS No. 1367947-42-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1367947-42-9
Chemical Structure| 1367947-42-9
Chemical Structure| 1367947-42-9
Structure of 1367947-42-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1367947-42-9 ]

CAS No. :1367947-42-9 MDL No. :MFCD22038944
Formula : C8H6BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :HJTPZDBIOWXAFI-UHFFFAOYSA-N
M.W : 212.04 Pubchem ID :82394462
Synonyms :

Calculated chemistry of [ 1367947-42-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.67
TPSA : 26.03 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.23
Log Po/w (XLOGP3) : 2.8
Log Po/w (WLOGP) : 2.9
Log Po/w (MLOGP) : 2.19
Log Po/w (SILICOS-IT) : 3.02
Consensus Log Po/w : 2.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.52
Solubility : 0.0634 mg/ml ; 0.000299 mol/l
Class : Soluble
Log S (Ali) : -3.0
Solubility : 0.21 mg/ml ; 0.000992 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.16
Solubility : 0.0147 mg/ml ; 0.0000692 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.48

Safety of [ 1367947-42-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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