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[ CAS No. 100367-90-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 100367-90-6
Chemical Structure| 100367-90-6
Chemical Structure| 100367-90-6
Structure of 100367-90-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 100367-90-6 ]

CAS No. :100367-90-6 MDL No. :MFCD09949821
Formula : C6H7BrN2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :AUFMHQSAEAOXHZ-UHFFFAOYSA-N
M.W : 251.10 Pubchem ID :299548
Synonyms :

Calculated chemistry of [ 100367-90-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 49.54
TPSA : 94.56 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.65
Log Po/w (XLOGP3) : 0.5
Log Po/w (WLOGP) : 1.77
Log Po/w (MLOGP) : 0.49
Log Po/w (SILICOS-IT) : -0.02
Consensus Log Po/w : 0.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.02
Solubility : 2.42 mg/ml ; 0.00964 mol/l
Class : Soluble
Log S (Ali) : -2.06
Solubility : 2.21 mg/ml ; 0.00879 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.46
Solubility : 0.867 mg/ml ; 0.00345 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.99

Safety of [ 100367-90-6 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:
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