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[ CAS No. 265130-22-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 265130-22-1
Chemical Structure| 265130-22-1
Structure of 265130-22-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 265130-22-1 ]

CAS No. :265130-22-1 MDL No. :MFCD26960565
Formula : C16H24ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :GKKNDWKXWAVGOK-PFEQFJNWSA-N
M.W : 281.82 Pubchem ID :11984587
Synonyms :

Calculated chemistry of [ 265130-22-1 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.5
Num. rotatable bonds : 7
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 84.6
TPSA : 25.17 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 5.2
Log Po/w (WLOGP) : 4.95
Log Po/w (MLOGP) : 3.12
Log Po/w (SILICOS-IT) : 4.41
Consensus Log Po/w : 3.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.75
Solubility : 0.00499 mg/ml ; 0.0000177 mol/l
Class : Moderately soluble
Log S (Ali) : -5.48
Solubility : 0.000942 mg/ml ; 0.00000334 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.19
Solubility : 0.000182 mg/ml ; 0.000000644 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.37

Safety of [ 265130-22-1 ]

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