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[ CAS No. 1616526-81-8 ] {[proInfo.proName]}

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Chemical Structure| 1616526-81-8
Chemical Structure| 1616526-81-8
Structure of 1616526-81-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1616526-81-8 ]

CAS No. :1616526-81-8 MDL No. :MFCD28099106
Formula : C6H5ClN2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :BSAKOOHPKGWCJR-UHFFFAOYSA-N
M.W : 188.57 Pubchem ID :75201261
Synonyms :

Calculated chemistry of [ 1616526-81-8 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.56
TPSA : 67.94 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) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.46
Log Po/w (XLOGP3) : 1.95
Log Po/w (WLOGP) : 1.65
Log Po/w (MLOGP) : 1.28
Log Po/w (SILICOS-IT) : -0.13
Consensus Log Po/w : 1.24

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.48
Solubility : 0.631 mg/ml ; 0.00334 mol/l
Class : Soluble
Log S (Ali) : -3.0
Solubility : 0.188 mg/ml ; 0.000997 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.15
Solubility : 1.33 mg/ml ; 0.00705 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.4

Safety of [ 1616526-81-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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