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[ CAS No. 163458-94-4 ] {[proInfo.proName]}

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Chemical Structure| 163458-94-4
Chemical Structure| 163458-94-4
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Product Details of [ 163458-94-4 ]

CAS No. :163458-94-4 MDL No. :MFCD03066184
Formula : C7H5Cl2NO Boiling Point : -
Linear Structure Formula :- InChI Key :PQLKBWVGBYRNQL-UHFFFAOYSA-N
M.W : 190.03 Pubchem ID :818013
Synonyms :

Calculated chemistry of [ 163458-94-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.25
TPSA : 43.09 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) : -5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.3
Log Po/w (XLOGP3) : 3.08
Log Po/w (WLOGP) : 2.4
Log Po/w (MLOGP) : 1.97
Log Po/w (SILICOS-IT) : 2.55
Consensus Log Po/w : 2.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.3
Solubility : 0.0961 mg/ml ; 0.000506 mol/l
Class : Soluble
Log S (Ali) : -3.65
Solubility : 0.0423 mg/ml ; 0.000223 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.22
Solubility : 0.114 mg/ml ; 0.000601 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.2

Safety of [ 163458-94-4 ]

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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