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[ CAS No. 1780509-06-9 ] {[proInfo.proName]}

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Chemical Structure| 1780509-06-9
Chemical Structure| 1780509-06-9
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Product Details of [ 1780509-06-9 ]

CAS No. :1780509-06-9 MDL No. :MFCD28404719
Formula : C11H10N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZUSFPZQYSBSCDL-UHFFFAOYSA-N
M.W : 202.21 Pubchem ID :84670615
Synonyms :

Calculated chemistry of [ 1780509-06-9 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.09
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.43
TPSA : 65.21 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) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : 2.22
Log Po/w (WLOGP) : 1.61
Log Po/w (MLOGP) : 1.05
Log Po/w (SILICOS-IT) : 1.57
Consensus Log Po/w : 1.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.85
Solubility : 0.283 mg/ml ; 0.0014 mol/l
Class : Soluble
Log S (Ali) : -3.22
Solubility : 0.121 mg/ml ; 0.000597 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.42
Solubility : 0.0763 mg/ml ; 0.000378 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 1780509-06-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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