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[ CAS No. 189281-48-9 ] {[proInfo.proName]}

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Chemical Structure| 189281-48-9
Chemical Structure| 189281-48-9
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Product Details of [ 189281-48-9 ]

CAS No. :189281-48-9 MDL No. :MFCD18257011
Formula : C5H2Cl2FN Boiling Point : -
Linear Structure Formula :- InChI Key :SZVOULWPEYQUJX-UHFFFAOYSA-N
M.W : 165.98 Pubchem ID :22061019
Synonyms :

Calculated chemistry of [ 189281-48-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.21
TPSA : 12.89 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) : -5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 2.54
Log Po/w (WLOGP) : 2.95
Log Po/w (MLOGP) : 2.12
Log Po/w (SILICOS-IT) : 3.13
Consensus Log Po/w : 2.51

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.96
Solubility : 0.181 mg/ml ; 0.00109 mol/l
Class : Soluble
Log S (Ali) : -2.46
Solubility : 0.579 mg/ml ; 0.00349 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.53
Solubility : 0.0492 mg/ml ; 0.000296 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 189281-48-9 ]

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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