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[ CAS No. 94166-62-8 ]

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Chemical Structure| 94166-62-8
Chemical Structure| 94166-62-8
Structure of 94166-62-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 94166-62-8 ]

CAS No. :94166-62-8 MDL No. :MFCD00137799
Formula : C6H11Cl2N3O Boiling Point : -
Linear Structure Formula :- InChI Key :HFTXXPTXSCLIIP-UHFFFAOYSA-N
M.W :212.08 g/mol Pubchem ID :3023919
Synonyms :

Calculated chemistry of [ 94166-62-8 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 53.47
TPSA : 74.16 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.73
Log Po/w (WLOGP) : 1.87
Log Po/w (MLOGP) : 0.44
Log Po/w (SILICOS-IT) : -0.08
Consensus Log Po/w : 0.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.55
Solubility : 0.599 mg/ml ; 0.00283 mol/l
Class : Soluble
Log S (Ali) : -2.9
Solubility : 0.265 mg/ml ; 0.00125 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.41
Solubility : 8.31 mg/ml ; 0.0392 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.18

Safety of [ 94166-62-8 ]

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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