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[ CAS No. 115661-18-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 115661-18-2
Chemical Structure| 115661-18-2
Chemical Structure| 115661-18-2
Structure of 115661-18-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 115661-18-2 ]

CAS No. :115661-18-2 MDL No. :MFCD25459311
Formula : C7H3Cl2NO Boiling Point : -
Linear Structure Formula :- InChI Key :PKURWWNWSLXZHM-UHFFFAOYSA-N
M.W : 188.01 Pubchem ID :14388658
Synonyms :

Calculated chemistry of [ 115661-18-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.2
TPSA : 44.02 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) : -5.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.63
Log Po/w (XLOGP3) : 3.41
Log Po/w (WLOGP) : 2.57
Log Po/w (MLOGP) : 1.97
Log Po/w (SILICOS-IT) : 2.6
Consensus Log Po/w : 2.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.56
Solubility : 0.0521 mg/ml ; 0.000277 mol/l
Class : Soluble
Log S (Ali) : -4.01
Solubility : 0.0182 mg/ml ; 0.0000968 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.14
Solubility : 0.136 mg/ml ; 0.000721 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 115661-18-2 ]

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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