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[ CAS No. 1261871-20-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1261871-20-8
Chemical Structure| 1261871-20-8
Chemical Structure| 1261871-20-8
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Product Details of [ 1261871-20-8 ]

CAS No. :1261871-20-8 MDL No. :MFCD18416671
Formula : C12H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :FYQLLTRIYXXISS-UHFFFAOYSA-N
M.W : 201.22 Pubchem ID :70700964
Synonyms :

Calculated chemistry of [ 1261871-20-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.17
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.83
TPSA : 39.19 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) : -5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.23
Log Po/w (XLOGP3) : 2.32
Log Po/w (WLOGP) : 2.41
Log Po/w (MLOGP) : 1.65
Log Po/w (SILICOS-IT) : 2.65
Consensus Log Po/w : 2.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.84
Solubility : 0.288 mg/ml ; 0.00143 mol/l
Class : Soluble
Log S (Ali) : -2.78
Solubility : 0.333 mg/ml ; 0.00165 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.19
Solubility : 0.0131 mg/ml ; 0.000065 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 1261871-20-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:
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