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[ CAS No. 1251005-45-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1251005-45-4
Chemical Structure| 1251005-45-4
Chemical Structure| 1251005-45-4
Structure of 1251005-45-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1251005-45-4 ]

CAS No. :1251005-45-4 MDL No. :MFCD14581198
Formula : C12H22N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :CSDLLXOIJNMILT-UHFFFAOYSA-N
M.W : 226.32 Pubchem ID :56962150
Synonyms :

Calculated chemistry of [ 1251005-45-4 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.92
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 70.85
TPSA : 41.57 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.81
Log Po/w (XLOGP3) : 1.19
Log Po/w (WLOGP) : 0.99
Log Po/w (MLOGP) : 1.44
Log Po/w (SILICOS-IT) : 1.31
Consensus Log Po/w : 1.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.79
Solubility : 3.63 mg/ml ; 0.016 mol/l
Class : Very soluble
Log S (Ali) : -1.66
Solubility : 4.96 mg/ml ; 0.0219 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.1
Solubility : 1.79 mg/ml ; 0.00789 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.28

Safety of [ 1251005-45-4 ]

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:
Same Skeleton Products
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