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[ CAS No. 82419-35-0 ] {[proInfo.proName]}

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Chemical Structure| 82419-35-0
Chemical Structure| 82419-35-0
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Product Details of [ 82419-35-0 ]

CAS No. :82419-35-0 MDL No. :MFCD00226106
Formula : C13H9F2NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :NVKWWNNJFKZNJO-UHFFFAOYSA-N
M.W : 281.21 Pubchem ID :534278
Synonyms :
Chemical Name :9,10-Difluoro-2,3-dihydro-3-methyl-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid

Calculated chemistry of [ 82419-35-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.23
Num. rotatable bonds : 1
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 65.53
TPSA : 68.53 ?2

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) : -6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.53
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 2.77
Log Po/w (MLOGP) : 1.23
Log Po/w (SILICOS-IT) : 2.33
Consensus Log Po/w : 1.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.19
Solubility : 0.184 mg/ml ; 0.000653 mol/l
Class : Soluble
Log S (Ali) : -3.13
Solubility : 0.209 mg/ml ; 0.000745 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.16
Solubility : 0.195 mg/ml ; 0.000692 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.02

Safety of [ 82419-35-0 ]

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