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[ CAS No. 110480-83-6 ]

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Chemical Structure| 110480-83-6
Chemical Structure| 110480-83-6
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Product Details of [ 110480-83-6 ]

CAS No. :110480-83-6 MDL No. :MFCD09253739
Formula : C12H13NO Boiling Point : -
Linear Structure Formula :- InChI Key :N/A
M.W :187.24 g/mol Pubchem ID :-
Synonyms :

Calculated chemistry of of [ 110480-83-6 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 57.59
TPSA : 46.25 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) : -6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.69
Log Po/w (XLOGP3) : 1.38
Log Po/w (WLOGP) : 1.51
Log Po/w (MLOGP) : 1.92
Log Po/w (SILICOS-IT) : 2.13
Consensus Log Po/w : 1.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.27
Solubility : 1.01 mg/ml ; 0.00541 mol/l
Class : Soluble
Log S (Ali) : -1.95
Solubility : 2.08 mg/ml ; 0.0111 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.59
Solubility : 0.0478 mg/ml ; 0.000255 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.45

Safety of [ 110480-83-6 ]

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