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[ CAS No. 874781-06-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 874781-06-3
Chemical Structure| 874781-06-3
Chemical Structure| 874781-06-3
Structure of 874781-06-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 874781-06-3 ]

CAS No. :874781-06-3 MDL No. :MFCD03407964
Formula : C7H5ClFNO Boiling Point : -
Linear Structure Formula :- InChI Key :HPEPVQWUBBPJNL-UHFFFAOYSA-N
M.W :173.57 Pubchem ID :3786659
Synonyms :

Calculated chemistry of [ 874781-06-3 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.5
TPSA : 43.09 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) : -6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.4
Log Po/w (XLOGP3) : 1.53
Log Po/w (WLOGP) : 2.0
Log Po/w (MLOGP) : 2.22
Log Po/w (SILICOS-IT) : 2.04
Consensus Log Po/w : 1.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.22
Solubility : 1.05 mg/ml ; 0.00606 mol/l
Class : Soluble
Log S (Ali) : -2.04
Solubility : 1.57 mg/ml ; 0.00904 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.88
Solubility : 0.23 mg/ml ; 0.00132 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.35

Safety of [ 874781-06-3 ]

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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