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[ CAS No. 1314977-20-2 ] {[proInfo.proName]}

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Chemical Structure| 1314977-20-2
Chemical Structure| 1314977-20-2
Structure of 1314977-20-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1314977-20-2 ]

CAS No. :1314977-20-2 MDL No. :MFCD09250889
Formula : C5H5F3N2OS Boiling Point : -
Linear Structure Formula :- InChI Key :YCFRUGDBRCSGCS-UHFFFAOYSA-N
M.W : 198.17 Pubchem ID :55278440
Synonyms :

Calculated chemistry of [ 1314977-20-2 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.4
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 37.65
TPSA : 87.38 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.39
Log Po/w (XLOGP3) : 0.68
Log Po/w (WLOGP) : 2.24
Log Po/w (MLOGP) : 0.15
Log Po/w (SILICOS-IT) : 2.32
Consensus Log Po/w : 1.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.67
Solubility : 4.2 mg/ml ; 0.0212 mol/l
Class : Very soluble
Log S (Ali) : -2.09
Solubility : 1.6 mg/ml ; 0.00809 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.66
Solubility : 4.38 mg/ml ; 0.0221 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.37

Safety of [ 1314977-20-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
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