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[ CAS No. 17787-40-5 ] {[proInfo.proName]}

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Chemical Structure| 17787-40-5
Chemical Structure| 17787-40-5
Structure of 17787-40-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 17787-40-5 ]

CAS No. :17787-40-5 MDL No. :MFCD00149968
Formula : C4H20FNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :HQFTZNVQVRRDLN-UHFFFAOYSA-M
M.W : 165.20 Pubchem ID :2723808
Synonyms :

Calculated chemistry of [ 17787-40-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 5.0
Num. H-bond donors : 4.0
Molar Refractivity : 37.02
TPSA : 36.92 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -8.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : -8.85
Log Po/w (XLOGP3) : -1.06
Log Po/w (WLOGP) : -2.93
Log Po/w (MLOGP) : -6.22
Log Po/w (SILICOS-IT) : -0.51
Consensus Log Po/w : -3.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.2
Solubility : 105.0 mg/ml ; 0.636 mol/l
Class : Very soluble
Log S (Ali) : 0.77
Solubility : 981.0 mg/ml ; 5.94 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.35
Solubility : 7.38 mg/ml ; 0.0447 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 17787-40-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:
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