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[ CAS No. 637347-90-1 ] {[proInfo.proName]}

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Chemical Structure| 637347-90-1
Chemical Structure| 637347-90-1
Structure of 637347-90-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 637347-90-1 ]

CAS No. :637347-90-1 MDL No. :MFCD16159157
Formula : C8H8FNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :IRDKEEYUZLEIGW-UHFFFAOYSA-N
M.W : 185.15 Pubchem ID :23366717
Synonyms :

Calculated chemistry of [ 637347-90-1 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.26
TPSA : 72.55 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) : -6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.07
Log Po/w (XLOGP3) : 1.39
Log Po/w (WLOGP) : 1.54
Log Po/w (MLOGP) : 0.06
Log Po/w (SILICOS-IT) : 0.94
Consensus Log Po/w : 1.0

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.07
Solubility : 1.56 mg/ml ; 0.00845 mol/l
Class : Soluble
Log S (Ali) : -2.52
Solubility : 0.563 mg/ml ; 0.00304 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.82
Solubility : 2.8 mg/ml ; 0.0151 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 637347-90-1 ]

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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