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[ CAS No. 886370-95-2 ] {[proInfo.proName]}

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Chemical Structure| 886370-95-2
Chemical Structure| 886370-95-2
Structure of 886370-95-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 886370-95-2 ]

CAS No. :886370-95-2 MDL No. :MFCD07375365
Formula : C8H5BrN2S Boiling Point : -
Linear Structure Formula :- InChI Key :ITEDZSJFELWCCO-UHFFFAOYSA-N
M.W : 241.11 Pubchem ID :49758217
Synonyms :

Calculated chemistry of [ 886370-95-2 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.05
TPSA : 54.02 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) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 2.57
Log Po/w (WLOGP) : 2.97
Log Po/w (MLOGP) : 1.07
Log Po/w (SILICOS-IT) : 3.87
Consensus Log Po/w : 2.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.57
Solubility : 0.0655 mg/ml ; 0.000271 mol/l
Class : Soluble
Log S (Ali) : -3.35
Solubility : 0.107 mg/ml ; 0.000444 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.3
Solubility : 0.0122 mg/ml ; 0.0000505 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.61

Safety of [ 886370-95-2 ]

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