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[ CAS No. 132945-78-9 ] {[proInfo.proName]}

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Chemical Structure| 132945-78-9
Chemical Structure| 132945-78-9
Structure of 132945-78-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 132945-78-9 ]

CAS No. :132945-78-9 MDL No. :MFCD03419277
Formula : C10H16N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :VDDMCMFPUSCJNA-MRVPVSSYSA-N
M.W : 196.25 Pubchem ID :2756789
Synonyms :

Calculated chemistry of [ 132945-78-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.34
TPSA : 53.33 ?2

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) : -6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.3
Log Po/w (XLOGP3) : 0.97
Log Po/w (WLOGP) : 1.39
Log Po/w (MLOGP) : 0.76
Log Po/w (SILICOS-IT) : 0.77
Consensus Log Po/w : 1.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.47
Solubility : 6.65 mg/ml ; 0.0339 mol/l
Class : Very soluble
Log S (Ali) : -1.68
Solubility : 4.12 mg/ml ; 0.021 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.08
Solubility : 16.1 mg/ml ; 0.0822 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.69

Safety of [ 132945-78-9 ]

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