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[ CAS No. 14159-57-0 ] {[proInfo.proName]}

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Chemical Structure| 14159-57-0
Chemical Structure| 14159-57-0
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Product Details of [ 14159-57-0 ]

CAS No. :14159-57-0 MDL No. :MFCD00186514
Formula : C12H11NO Boiling Point : -
Linear Structure Formula :- InChI Key :UYESUYBXKHPUDU-UHFFFAOYSA-N
M.W : 185.22 Pubchem ID :315585
Synonyms :

Calculated chemistry of [ 14159-57-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.85
TPSA : 33.12 Ų

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) : -6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.95
Log Po/w (XLOGP3) : 1.52
Log Po/w (WLOGP) : 1.84
Log Po/w (MLOGP) : 1.49
Log Po/w (SILICOS-IT) : 2.56
Consensus Log Po/w : 1.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.45
Solubility : 0.66 mg/ml ; 0.00356 mol/l
Class : Soluble
Log S (Ali) : -1.82
Solubility : 2.78 mg/ml ; 0.015 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -4.02
Solubility : 0.0179 mg/ml ; 0.0000964 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.17

Safety of [ 14159-57-0 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302-H312-H315-H319 Packing Group:
GHS Pictogram:
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