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[ CAS No. 333717-40-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 333717-40-1
Chemical Structure| 333717-40-1
Structure of 333717-40-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 333717-40-1 ]

CAS No. :333717-40-1 MDL No. :MFCD01862832
Formula : C10H17F6N4O3P Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 386.23 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 333717-40-1 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 6
Num. H-bond acceptors : 11.0
Num. H-bond donors : 0.0
Molar Refractivity : 75.91
TPSA : 99.59 Ų

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 : No
Log Kp (skin permeation) : -5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.82
Log Po/w (WLOGP) : 6.11
Log Po/w (MLOGP) : 0.99
Log Po/w (SILICOS-IT) : -1.56
Consensus Log Po/w : 2.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.88
Solubility : 0.00515 mg/ml ; 0.0000133 mol/l
Class : Moderately soluble
Log S (Ali) : -6.64
Solubility : 0.0000876 mg/ml ; 0.000000227 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -0.87
Solubility : 52.1 mg/ml ; 0.135 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 4.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.51

Safety of [ 333717-40-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319 Packing Group:N/A
GHS Pictogram:
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