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[ CAS No. 887590-25-2 ] {[proInfo.proName]}

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Chemical Structure| 887590-25-2
Chemical Structure| 887590-25-2
Structure of 887590-25-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 887590-25-2 ]

CAS No. :887590-25-2 MDL No. :MFCD06656598
Formula : C13H18N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :DXXFPGTUHSMYSG-UHFFFAOYSA-N
M.W : 234.29 Pubchem ID :16740533
Synonyms :

Calculated chemistry of [ 887590-25-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 74.65
TPSA : 41.57 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.7
Log Po/w (XLOGP3) : 2.43
Log Po/w (WLOGP) : 1.9
Log Po/w (MLOGP) : 1.95
Log Po/w (SILICOS-IT) : 1.49
Consensus Log Po/w : 2.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.89
Solubility : 0.304 mg/ml ; 0.0013 mol/l
Class : Soluble
Log S (Ali) : -2.95
Solubility : 0.265 mg/ml ; 0.00113 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.24
Solubility : 0.134 mg/ml ; 0.000571 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.64

Safety of [ 887590-25-2 ]

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