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[ CAS No. 742079-90-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 742079-90-9
Chemical Structure| 742079-90-9
Chemical Structure| 742079-90-9
Structure of 742079-90-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 742079-90-9 ]

CAS No. :742079-90-9 MDL No. :MFCD28668101
Formula : C8H5BrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :GWQMGPYFGNRFHC-UHFFFAOYSA-N
M.W :213.03 Pubchem ID :10081925
Synonyms :

Calculated chemistry of [ 742079-90-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.69
TPSA : 26.3 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) : -6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 2.04
Log Po/w (WLOGP) : 1.91
Log Po/w (MLOGP) : 2.28
Log Po/w (SILICOS-IT) : 2.85
Consensus Log Po/w : 2.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.85
Solubility : 0.301 mg/ml ; 0.00141 mol/l
Class : Soluble
Log S (Ali) : -2.22
Solubility : 1.28 mg/ml ; 0.00602 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.44
Solubility : 0.0781 mg/ml ; 0.000366 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 742079-90-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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