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[ CAS No. 886767-49-3 ] {[proInfo.proName]}

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Chemical Structure| 886767-49-3
Chemical Structure| 886767-49-3
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Product Details of [ 886767-49-3 ]

CAS No. :886767-49-3 MDL No. :MFCD03840084
Formula : C15H21ClN2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :WWWIVVADARKSAS-UHFFFAOYSA-N
M.W : 296.79 Pubchem ID :3719979
Synonyms :

Calculated chemistry of [ 886767-49-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.53
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 88.0
TPSA : 41.57 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.45
Log Po/w (XLOGP3) : 2.61
Log Po/w (WLOGP) : 2.14
Log Po/w (MLOGP) : 2.45
Log Po/w (SILICOS-IT) : 2.47
Consensus Log Po/w : 2.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.28
Solubility : 0.155 mg/ml ; 0.000522 mol/l
Class : Soluble
Log S (Ali) : -3.13
Solubility : 0.219 mg/ml ; 0.000737 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.17
Solubility : 0.0201 mg/ml ; 0.0000676 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.8

Safety of [ 886767-49-3 ]

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