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[ CAS No. 118499-70-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 118499-70-0
Chemical Structure| 118499-70-0
Structure of 118499-70-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 118499-70-0 ]

CAS No. :118499-70-0 MDL No. :MFCD00517543
Formula : C12H19ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :SBTIBNSPYUUNGA-UHFFFAOYSA-N
M.W : 242.75 Pubchem ID :6917941
Synonyms :

Calculated chemistry of [ 118499-70-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.58
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 68.71
TPSA : 48.14 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 : Yes
Log Kp (skin permeation) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.41
Log Po/w (WLOGP) : 2.78
Log Po/w (MLOGP) : 1.4
Log Po/w (SILICOS-IT) : 3.23
Consensus Log Po/w : 1.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.14
Solubility : 0.176 mg/ml ; 0.000723 mol/l
Class : Soluble
Log S (Ali) : -3.06
Solubility : 0.21 mg/ml ; 0.000865 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.61
Solubility : 0.0601 mg/ml ; 0.000248 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.55

Safety of [ 118499-70-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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