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[ CAS No. 1363381-10-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1363381-10-5
Chemical Structure| 1363381-10-5
Chemical Structure| 1363381-10-5
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Product Details of [ 1363381-10-5 ]

CAS No. :1363381-10-5 MDL No. :MFCD19687637
Formula : C8H5BrN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :FFUOCWOSRKGHRR-UHFFFAOYSA-N
M.W : 241.04 Pubchem ID :72207439
Synonyms :

Calculated chemistry of [ 1363381-10-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.85
TPSA : 54.6 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) : -6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.51
Log Po/w (XLOGP3) : 1.61
Log Po/w (WLOGP) : 1.79
Log Po/w (MLOGP) : 1.73
Log Po/w (SILICOS-IT) : 0.96
Consensus Log Po/w : 1.52

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.8
Solubility : 0.386 mg/ml ; 0.0016 mol/l
Class : Soluble
Log S (Ali) : -2.37
Solubility : 1.03 mg/ml ; 0.00428 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.32
Solubility : 1.16 mg/ml ; 0.00481 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 1363381-10-5 ]

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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