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[ CAS No. 236406-49-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 236406-49-8
Chemical Structure| 236406-49-8
Chemical Structure| 236406-49-8
Structure of 236406-49-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 236406-49-8 ]

CAS No. :236406-49-8 MDL No. :MFCD03790957
Formula : C12H22N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :HPPARSNAMZJAPZ-UHFFFAOYSA-N
M.W :226.32 Pubchem ID :23282813
Synonyms :

Calculated chemistry of [ 236406-49-8 ]

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 : 70.55
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) : -6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.88
Log Po/w (XLOGP3) : 1.06
Log Po/w (WLOGP) : 0.85
Log Po/w (MLOGP) : 1.44
Log Po/w (SILICOS-IT) : 1.31
Consensus Log Po/w : 1.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.71
Solubility : 4.38 mg/ml ; 0.0194 mol/l
Class : Very soluble
Log S (Ali) : -1.52
Solubility : 6.77 mg/ml ; 0.0299 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 : 3.24

Safety of [ 236406-49-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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