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[ CAS No. 184845-62-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 184845-62-3
Chemical Structure| 184845-62-3
Structure of 184845-62-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 184845-62-3 ]

CAS No. :184845-62-3 MDL No. :MFCD20501998
Formula : C12H18ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :MUPGUEBXZVXSCC-UHFFFAOYSA-N
M.W : 227.73 Pubchem ID :18782773
Synonyms :

Calculated chemistry of [ 184845-62-3 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 68.21
TPSA : 32.26 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.12
Log Po/w (WLOGP) : 1.88
Log Po/w (MLOGP) : 2.02
Log Po/w (SILICOS-IT) : 2.69
Consensus Log Po/w : 1.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.82
Solubility : 0.347 mg/ml ; 0.00152 mol/l
Class : Soluble
Log S (Ali) : -2.43
Solubility : 0.849 mg/ml ; 0.00373 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.64
Solubility : 0.0522 mg/ml ; 0.000229 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.45

Safety of [ 184845-62-3 ]

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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