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[ CAS No. 1303973-86-5 ]

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3d Animation Molecule Structure of 1303973-86-5
Chemical Structure| 1303973-86-5
Chemical Structure| 1303973-86-5
Structure of 1303973-86-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1303973-86-5 ]

CAS No. :1303973-86-5 MDL No. :
Formula : C12H19F2NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :QYHGUUKIPMWLMC-UHFFFAOYSA-N
M.W :279.28 Pubchem ID :105530168
Synonyms :

Calculated chemistry of [ 1303973-86-5 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 5
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 67.63
TPSA : 55.84 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.89
Log Po/w (XLOGP3) : 1.77
Log Po/w (WLOGP) : 2.51
Log Po/w (MLOGP) : 1.58
Log Po/w (SILICOS-IT) : 1.5
Consensus Log Po/w : 2.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.36
Solubility : 1.23 mg/ml ; 0.0044 mol/l
Class : Soluble
Log S (Ali) : -2.56
Solubility : 0.768 mg/ml ; 0.00275 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.9
Solubility : 3.56 mg/ml ; 0.0127 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.12

Safety of [ 1303973-86-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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