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[ CAS No. 118080-79-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 118080-79-8
Chemical Structure| 118080-79-8
Chemical Structure| 118080-79-8
Structure of 118080-79-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 118080-79-8 ]

CAS No. :118080-79-8 MDL No. :MFCD18835704
Formula : C9H15NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :AMWSEGBTTPQUKW-ZETCQYMHSA-N
M.W : 169.22 Pubchem ID :10986677
Synonyms :

Calculated chemistry of [ 118080-79-8 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.05
TPSA : 38.33 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) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.59
Log Po/w (XLOGP3) : 1.44
Log Po/w (WLOGP) : 1.61
Log Po/w (MLOGP) : 1.69
Log Po/w (SILICOS-IT) : 0.98
Consensus Log Po/w : 1.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.53
Solubility : 4.97 mg/ml ; 0.0294 mol/l
Class : Very soluble
Log S (Ali) : -1.85
Solubility : 2.39 mg/ml ; 0.0141 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.34
Solubility : 7.66 mg/ml ; 0.0453 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.94

Safety of [ 118080-79-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
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