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[ CAS No. 153749-89-4 ] {[proInfo.proName]}

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Chemical Structure| 153749-89-4
Chemical Structure| 153749-89-4
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Product Details of [ 153749-89-4 ]

CAS No. :153749-89-4 MDL No. :MFCD01861221
Formula : C11H18N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :LKAJZBMOVZIKHA-UHFFFAOYSA-N
M.W : 210.27 Pubchem ID :2756784
Synonyms :

Calculated chemistry of [ 153749-89-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.82
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.15
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) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.53
Log Po/w (XLOGP3) : 1.78
Log Po/w (WLOGP) : 1.92
Log Po/w (MLOGP) : 1.05
Log Po/w (SILICOS-IT) : 1.06
Consensus Log Po/w : 1.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.07
Solubility : 1.8 mg/ml ; 0.00857 mol/l
Class : Soluble
Log S (Ali) : -2.52
Solubility : 0.638 mg/ml ; 0.00303 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.37
Solubility : 9.05 mg/ml ; 0.0431 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.74

Safety of [ 153749-89-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:
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