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[ CAS No. 870243-94-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 870243-94-0
Chemical Structure| 870243-94-0
Chemical Structure| 870243-94-0
Structure of 870243-94-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 870243-94-0 ]

CAS No. :870243-94-0 MDL No. :MFCD12923087
Formula : C8H6BrNOS Boiling Point : -
Linear Structure Formula :- InChI Key :KDASDVVLOLIUDT-UHFFFAOYSA-N
M.W : 244.11 Pubchem ID :58622680
Synonyms :

Calculated chemistry of [ 870243-94-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.45
TPSA : 61.36 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) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.08
Log Po/w (XLOGP3) : 1.71
Log Po/w (WLOGP) : 2.4
Log Po/w (MLOGP) : 1.38
Log Po/w (SILICOS-IT) : 3.63
Consensus Log Po/w : 2.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.92
Solubility : 0.294 mg/ml ; 0.0012 mol/l
Class : Soluble
Log S (Ali) : -2.61
Solubility : 0.593 mg/ml ; 0.00243 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.66
Solubility : 0.0537 mg/ml ; 0.00022 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.37

Safety of [ 870243-94-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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