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[ CAS No. 210962-09-7 ] {[proInfo.proName]}

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Chemical Structure| 210962-09-7
Chemical Structure| 210962-09-7
Structure of 210962-09-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 210962-09-7 ]

CAS No. :210962-09-7 MDL No. :MFCD04039919
Formula : C11H15ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :AFFOXJSAQYSQIM-UHFFFAOYSA-N
M.W : 242.70 Pubchem ID :16217269
Synonyms :

Calculated chemistry of [ 210962-09-7 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 67.23
TPSA : 53.43 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.8
Log Po/w (WLOGP) : 1.8
Log Po/w (MLOGP) : 1.0
Log Po/w (SILICOS-IT) : 0.97
Consensus Log Po/w : 1.12

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.62
Solubility : 0.577 mg/ml ; 0.00238 mol/l
Class : Soluble
Log S (Ali) : -2.54
Solubility : 0.698 mg/ml ; 0.00288 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.9
Solubility : 3.07 mg/ml ; 0.0126 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.95

Safety of [ 210962-09-7 ]

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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