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[ CAS No. 337535-43-0 ] {[proInfo.proName]}

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Chemical Structure| 337535-43-0
Chemical Structure| 337535-43-0
Structure of 337535-43-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 337535-43-0 ]

CAS No. :337535-43-0 MDL No. :MFCD04116325
Formula : C8H8BrFO Boiling Point : -
Linear Structure Formula :- InChI Key :VYZYGWURKGSBFI-UHFFFAOYSA-N
M.W : 219.05 Pubchem ID :2769415
Synonyms :

Calculated chemistry of [ 337535-43-0 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.96
TPSA : 9.23 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) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.46
Log Po/w (XLOGP3) : 2.36
Log Po/w (WLOGP) : 3.0
Log Po/w (MLOGP) : 3.03
Log Po/w (SILICOS-IT) : 3.24
Consensus Log Po/w : 2.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.96
Solubility : 0.242 mg/ml ; 0.00111 mol/l
Class : Soluble
Log S (Ali) : -2.19
Solubility : 1.4 mg/ml ; 0.0064 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.07
Solubility : 0.0187 mg/ml ; 0.0000855 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 337535-43-0 ]

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