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[ CAS No. 942493-23-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 942493-23-4
Chemical Structure| 942493-23-4
Chemical Structure| 942493-23-4
Structure of 942493-23-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 942493-23-4 ]

CAS No. :942493-23-4 MDL No. :MFCD11035966
Formula : C8H3ClFNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :KPIXRLPJNJURAJ-UHFFFAOYSA-N
M.W :199.57 Pubchem ID :28969145
Synonyms :

Calculated chemistry of [ 942493-23-4 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.12
TPSA : 46.17 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.99
Log Po/w (XLOGP3) : 1.44
Log Po/w (WLOGP) : 1.46
Log Po/w (MLOGP) : 1.18
Log Po/w (SILICOS-IT) : 2.56
Consensus Log Po/w : 1.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.33
Solubility : 0.942 mg/ml ; 0.00472 mol/l
Class : Soluble
Log S (Ali) : -2.02
Solubility : 1.93 mg/ml ; 0.00966 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.68
Solubility : 0.0419 mg/ml ; 0.00021 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 942493-23-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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