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[ CAS No. 300817-68-9 ] {[proInfo.proName]}

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Chemical Structure| 300817-68-9
Chemical Structure| 300817-68-9
Structure of 300817-68-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 300817-68-9 ]

CAS No. :300817-68-9 MDL No. :MFCD03453544
Formula : C15H14BrNO3S2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 400.31 Pubchem ID :-
Synonyms :
BHI1

Calculated chemistry of [ 300817-68-9 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.27
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 99.93
TPSA : 115.0 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.69
Log Po/w (XLOGP3) : 4.63
Log Po/w (WLOGP) : 3.27
Log Po/w (MLOGP) : 2.32
Log Po/w (SILICOS-IT) : 4.32
Consensus Log Po/w : 3.45

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -5.18
Solubility : 0.00267 mg/ml ; 0.00000666 mol/l
Class : Moderately soluble
Log S (Ali) : -6.77
Solubility : 0.0000679 mg/ml ; 0.00000017 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -3.7
Solubility : 0.0791 mg/ml ; 0.000198 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.72

Safety of [ 300817-68-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302+H312+H332 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
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