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[ CAS No. 28597-08-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 28597-08-2
Chemical Structure| 28597-08-2
Chemical Structure| 28597-08-2
Structure of 28597-08-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 28597-08-2 ]

CAS No. :28597-08-2 MDL No. :MFCD00824780
Formula : C7H6Cl3N Boiling Point : -
Linear Structure Formula :- InChI Key :OHVYZELVCDIERE-UHFFFAOYSA-N
M.W : 210.49 Pubchem ID :610701
Synonyms :

Calculated chemistry of [ 28597-08-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.2
TPSA : 12.89 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) : -5.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.49
Log Po/w (XLOGP3) : 3.54
Log Po/w (WLOGP) : 3.66
Log Po/w (MLOGP) : 2.9
Log Po/w (SILICOS-IT) : 4.16
Consensus Log Po/w : 3.35

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.78
Solubility : 0.035 mg/ml ; 0.000166 mol/l
Class : Soluble
Log S (Ali) : -3.5
Solubility : 0.0673 mg/ml ; 0.00032 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.65
Solubility : 0.00467 mg/ml ; 0.0000222 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.69

Safety of [ 28597-08-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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