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[ CAS No. 155960-91-1 ] {[proInfo.proName]}

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Chemical Structure| 155960-91-1
Chemical Structure| 155960-91-1
Structure of 155960-91-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 155960-91-1 ]

CAS No. :155960-91-1 MDL No. :MFCD09839779
Formula : C11H10N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :PLBXHLDCTMXWKA-UHFFFAOYSA-N
M.W : 218.21 Pubchem ID :135742218
Synonyms :

Calculated chemistry of [ 155960-91-1 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.18
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.45
TPSA : 72.05 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.71
Log Po/w (XLOGP3) : 0.99
Log Po/w (WLOGP) : 1.1
Log Po/w (MLOGP) : 1.36
Log Po/w (SILICOS-IT) : 2.25
Consensus Log Po/w : 1.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.08
Solubility : 1.81 mg/ml ; 0.0083 mol/l
Class : Soluble
Log S (Ali) : -2.09
Solubility : 1.77 mg/ml ; 0.0081 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.72
Solubility : 0.0412 mg/ml ; 0.000189 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 155960-91-1 ]

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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