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[ CAS No. 1279869-26-9 ] {[proInfo.proName]}

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Chemical Structure| 1279869-26-9
Chemical Structure| 1279869-26-9
Structure of 1279869-26-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1279869-26-9 ]

CAS No. :1279869-26-9 MDL No. :MFCD31619104
Formula : C7H4FN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :DULSSLFCOUQDNP-UHFFFAOYSA-N
M.W : 181.12 Pubchem ID :132472402
Synonyms :

Calculated chemistry of [ 1279869-26-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.87
TPSA : 74.5 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.67
Log Po/w (XLOGP3) : 1.48
Log Po/w (WLOGP) : 2.03
Log Po/w (MLOGP) : 1.28
Log Po/w (SILICOS-IT) : 0.26
Consensus Log Po/w : 1.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.34
Solubility : 0.825 mg/ml ; 0.00455 mol/l
Class : Soluble
Log S (Ali) : -2.65
Solubility : 0.404 mg/ml ; 0.00223 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.57
Solubility : 0.488 mg/ml ; 0.00269 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.08

Safety of [ 1279869-26-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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