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[ CAS No. 1823361-16-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1823361-16-5
Chemical Structure| 1823361-16-5
Chemical Structure| 1823361-16-5
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Product Details of [ 1823361-16-5 ]

CAS No. :1823361-16-5 MDL No. :MFCD27977389
Formula : C8H4BrFO2 Boiling Point : -
Linear Structure Formula :- InChI Key :VVSWDLKBMDUXNC-UHFFFAOYSA-N
M.W : 231.02 Pubchem ID :130120800
Synonyms :

Calculated chemistry of [ 1823361-16-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.42
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) : -6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : 2.14
Log Po/w (WLOGP) : 2.53
Log Po/w (MLOGP) : 2.7
Log Po/w (SILICOS-IT) : 3.24
Consensus Log Po/w : 2.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.99
Solubility : 0.236 mg/ml ; 0.00102 mol/l
Class : Soluble
Log S (Ali) : -2.32
Solubility : 1.1 mg/ml ; 0.00474 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.72
Solubility : 0.0444 mg/ml ; 0.000192 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.92

Safety of [ 1823361-16-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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Related Parent Nucleus of
[ 1823361-16-5 ]

Benzofurans

Chemical Structure| 1255208-34-4

[ 1255208-34-4 ]

5-Bromo-7-fluoroisobenzofuran-1(3H)-one

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