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[ CAS No. 1465327-51-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1465327-51-8
Chemical Structure| 1465327-51-8
Chemical Structure| 1465327-51-8
Structure of 1465327-51-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1465327-51-8 ]

CAS No. :1465327-51-8 MDL No. :MFCD21603681
Formula : C10H9ClO3 Boiling Point : -
Linear Structure Formula :- InChI Key :YOTMXQXNGDJWDW-UHFFFAOYSA-N
M.W : 212.63 Pubchem ID :70700320
Synonyms :

Calculated chemistry of [ 1465327-51-8 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.93
TPSA : 43.37 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 2.23
Log Po/w (WLOGP) : 2.33
Log Po/w (MLOGP) : 2.15
Log Po/w (SILICOS-IT) : 2.87
Consensus Log Po/w : 2.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.62
Solubility : 0.514 mg/ml ; 0.00242 mol/l
Class : Soluble
Log S (Ali) : -2.78
Solubility : 0.356 mg/ml ; 0.00167 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.45
Solubility : 0.0754 mg/ml ; 0.000355 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.75

Safety of [ 1465327-51-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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