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[ CAS No. 72607-53-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 72607-53-5
Chemical Structure| 72607-53-5
Structure of 72607-53-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 72607-53-5 ]

CAS No. :72607-53-5 MDL No. :MFCD00078257
Formula : C7H15ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :XHIRWEVPYCTARV-UHFFFAOYSA-N
M.W :178.66 Pubchem ID :10375005
Synonyms :

Calculated chemistry of [ 72607-53-5 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.57
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 47.96
TPSA : 55.12 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) : -6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.72
Log Po/w (WLOGP) : 0.83
Log Po/w (MLOGP) : 0.57
Log Po/w (SILICOS-IT) : 0.26
Consensus Log Po/w : 0.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.07
Solubility : 15.2 mg/ml ; 0.0849 mol/l
Class : Very soluble
Log S (Ali) : -1.46
Solubility : 6.25 mg/ml ; 0.035 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.54
Solubility : 5.11 mg/ml ; 0.0286 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.63

Safety of [ 72607-53-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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