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Product Details of [ 1312425-07-2 ]

CAS No. :1312425-07-2 MDL No. :MFCD23703013
Formula : C10H11NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :FWJOEEOPJUMDND-UHFFFAOYSA-N
M.W : 209.20 Pubchem ID :66599564
Synonyms :

Calculated chemistry of [ 1312425-07-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 53.89
TPSA : 89.62 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) : -6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.35
Log Po/w (XLOGP3) : 0.99
Log Po/w (WLOGP) : 1.15
Log Po/w (MLOGP) : 0.15
Log Po/w (SILICOS-IT) : 0.77
Consensus Log Po/w : 0.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.79
Solubility : 3.37 mg/ml ; 0.0161 mol/l
Class : Very soluble
Log S (Ali) : -2.46
Solubility : 0.724 mg/ml ; 0.00346 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.9
Solubility : 2.63 mg/ml ; 0.0126 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 1312425-07-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P273-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335-H413 Packing Group:N/A
GHS Pictogram:
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