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[ CAS No. 1217619-19-6 ] {[proInfo.proName]}

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Chemical Structure| 1217619-19-6
Chemical Structure| 1217619-19-6
Structure of 1217619-19-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1217619-19-6 ]

CAS No. :1217619-19-6 MDL No. :MFCD11101251
Formula : C13H19ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :BLKKIXMBFFDIOD-YDALLXLXSA-N
M.W : 270.76 Pubchem ID :45072658
Synonyms :

Calculated chemistry of [ 1217619-19-6 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 76.29
TPSA : 55.56 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.87
Log Po/w (WLOGP) : 1.87
Log Po/w (MLOGP) : 1.68
Log Po/w (SILICOS-IT) : 1.25
Consensus Log Po/w : 1.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.61
Solubility : 0.659 mg/ml ; 0.00244 mol/l
Class : Soluble
Log S (Ali) : -2.66
Solubility : 0.594 mg/ml ; 0.0022 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.76
Solubility : 0.472 mg/ml ; 0.00174 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.75

Safety of [ 1217619-19-6 ]

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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