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[ CAS No. 1213363-07-5 ]

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3d Animation Molecule Structure of 1213363-07-5
Chemical Structure| 1213363-07-5
Chemical Structure| 1213363-07-5
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Product Details of [ 1213363-07-5 ]

CAS No. :1213363-07-5 MDL No. :MFCD09254048
Formula : C8H9Br2NO Boiling Point : -
Linear Structure Formula :- InChI Key :BSESVAZJMMNEGU-QMMMGPOBSA-N
M.W :294.97 Pubchem ID :66515800
Synonyms :

Calculated chemistry of [ 1213363-07-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 55.48
TPSA : 46.25 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) : -7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.13
Log Po/w (XLOGP3) : 1.51
Log Po/w (WLOGP) : 1.88
Log Po/w (MLOGP) : 2.39
Log Po/w (SILICOS-IT) : 2.34
Consensus Log Po/w : 2.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.86
Solubility : 0.409 mg/ml ; 0.00139 mol/l
Class : Soluble
Log S (Ali) : -2.09
Solubility : 2.4 mg/ml ; 0.00814 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.61
Solubility : 0.0721 mg/ml ; 0.000244 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.09

Safety of [ 1213363-07-5 ]

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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