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[ CAS No. 875306-20-0 ] {[proInfo.proName]}

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Chemical Structure| 875306-20-0
Chemical Structure| 875306-20-0
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Product Details of [ 875306-20-0 ]

CAS No. :875306-20-0 MDL No. :MFCD08458149
Formula : C7H4BrF3IN Boiling Point : -
Linear Structure Formula :- InChI Key :FBHITPHKKSCFNU-UHFFFAOYSA-N
M.W : 365.92 Pubchem ID :26986264
Synonyms :

Calculated chemistry of [ 875306-20-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 56.27
TPSA : 26.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.33
Log Po/w (XLOGP3) : 3.47
Log Po/w (WLOGP) : 4.81
Log Po/w (MLOGP) : 4.14
Log Po/w (SILICOS-IT) : 3.8
Consensus Log Po/w : 3.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.57
Solubility : 0.00984 mg/ml ; 0.0000269 mol/l
Class : Moderately soluble
Log S (Ali) : -3.7
Solubility : 0.0733 mg/ml ; 0.0002 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.68
Solubility : 0.00772 mg/ml ; 0.0000211 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.94

Safety of [ 875306-20-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:
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