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[ CAS No. 79397-50-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 79397-50-5
Chemical Structure| 79397-50-5
Structure of 79397-50-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 79397-50-5 ]

CAS No. :79397-50-5 MDL No. :MFCD00066138
Formula : C6H12ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :HQEIPVHJHZTMDP-UHFFFAOYSA-N
M.W : 165.62 Pubchem ID :12223519
Synonyms :

Calculated chemistry of [ 79397-50-5 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.81
TPSA : 38.33 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) : -6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.91
Log Po/w (WLOGP) : 0.33
Log Po/w (MLOGP) : 0.35
Log Po/w (SILICOS-IT) : 0.63
Consensus Log Po/w : 0.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.31
Solubility : 8.15 mg/ml ; 0.0492 mol/l
Class : Very soluble
Log S (Ali) : -1.3
Solubility : 8.29 mg/ml ; 0.0501 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.85
Solubility : 23.5 mg/ml ; 0.142 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 79397-50-5 ]

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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