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[ CAS No. 2368871-72-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2368871-72-9
Chemical Structure| 2368871-72-9
Chemical Structure| 2368871-72-9
Structure of 2368871-72-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2368871-72-9 ]

CAS No. :2368871-72-9 MDL No. :MFCD31922976
Formula : C7H5Cl2NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :QTPJXVPMFQUUEI-UHFFFAOYSA-N
M.W : 222.03 Pubchem ID :138107765
Synonyms :

Calculated chemistry of [ 2368871-72-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.56
TPSA : 59.42 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) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 2.27
Log Po/w (WLOGP) : 1.88
Log Po/w (MLOGP) : 1.34
Log Po/w (SILICOS-IT) : 2.04
Consensus Log Po/w : 1.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.86
Solubility : 0.309 mg/ml ; 0.00139 mol/l
Class : Soluble
Log S (Ali) : -3.15
Solubility : 0.156 mg/ml ; 0.0007 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.77
Solubility : 0.381 mg/ml ; 0.00171 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.94

Safety of [ 2368871-72-9 ]

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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