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[ CAS No. 1213519-45-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1213519-45-9
Chemical Structure| 1213519-45-9
Chemical Structure| 1213519-45-9
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Product Details of [ 1213519-45-9 ]

CAS No. :1213519-45-9 MDL No. :MFCD07772471
Formula : C11H14ClN Boiling Point : -
Linear Structure Formula :- InChI Key :XENUPRVORZDBJW-NSHDSACASA-N
M.W : 195.69 Pubchem ID :7022102
Synonyms :

Calculated chemistry of [ 1213519-45-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 60.25
TPSA : 12.03 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.67
Log Po/w (XLOGP3) : 2.88
Log Po/w (WLOGP) : 2.45
Log Po/w (MLOGP) : 2.94
Log Po/w (SILICOS-IT) : 3.37
Consensus Log Po/w : 2.86

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.14
Solubility : 0.141 mg/ml ; 0.000719 mol/l
Class : Soluble
Log S (Ali) : -2.79
Solubility : 0.316 mg/ml ; 0.00161 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.23
Solubility : 0.0116 mg/ml ; 0.0000594 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 1213519-45-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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