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[ CAS No. 39160-31-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 39160-31-1
Chemical Structure| 39160-31-1
Structure of 39160-31-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 39160-31-1 ]

CAS No. :39160-31-1 MDL No. :MFCD00234055
Formula : C5H5ClFN Boiling Point : -
Linear Structure Formula :- InChI Key :QRUIPALQRYLTAF-UHFFFAOYSA-N
M.W : 133.55 Pubchem ID :24820326
Synonyms :

Calculated chemistry of [ 39160-31-1 ]

Physicochemical Properties

Num. heavy atoms : 8
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 : 31.16
TPSA : 12.89 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) : -5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.9
Log Po/w (WLOGP) : 2.44
Log Po/w (MLOGP) : 1.24
Log Po/w (SILICOS-IT) : 1.93
Consensus Log Po/w : 1.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.42
Solubility : 0.508 mg/ml ; 0.0038 mol/l
Class : Soluble
Log S (Ali) : -1.79
Solubility : 2.15 mg/ml ; 0.0161 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.22
Solubility : 0.807 mg/ml ; 0.00604 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.38

Safety of [ 39160-31-1 ]

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:
Same Skeleton Products
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