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[ CAS No. 1807361-06-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1807361-06-3
Chemical Structure| 1807361-06-3
Chemical Structure| 1807361-06-3
Structure of 1807361-06-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1807361-06-3 ]

CAS No. :1807361-06-3 MDL No. :MFCD24394595
Formula : C6H4F3NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :CKNVMPZVLGQIMF-UHFFFAOYSA-N
M.W : 211.16 Pubchem ID :129914465
Synonyms :

Calculated chemistry of [ 1807361-06-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.04
TPSA : 78.43 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) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.2
Log Po/w (XLOGP3) : 2.13
Log Po/w (WLOGP) : 3.32
Log Po/w (MLOGP) : 0.81
Log Po/w (SILICOS-IT) : 2.98
Consensus Log Po/w : 2.09

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.64
Solubility : 0.48 mg/ml ; 0.00227 mol/l
Class : Soluble
Log S (Ali) : -3.41
Solubility : 0.0824 mg/ml ; 0.00039 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.95
Solubility : 2.37 mg/ml ; 0.0112 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.66

Safety of [ 1807361-06-3 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:
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