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[ CAS No. 227940-70-7 ] {[proInfo.proName]}

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Chemical Structure| 227940-70-7
Chemical Structure| 227940-70-7
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Product Details of [ 227940-70-7 ]

CAS No. :227940-70-7 MDL No. :MFCD08274936
Formula : C19H26N2O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :NQUQKYBHLOZWLJ-UHFFFAOYSA-N
M.W : 330.42 Pubchem ID :22490279
Synonyms :

Calculated chemistry of [ 227940-70-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.58
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 100.4
TPSA : 49.85 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.08
Log Po/w (XLOGP3) : 1.94
Log Po/w (WLOGP) : 1.64
Log Po/w (MLOGP) : 1.98
Log Po/w (SILICOS-IT) : 2.09
Consensus Log Po/w : 2.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.97
Solubility : 0.357 mg/ml ; 0.00108 mol/l
Class : Soluble
Log S (Ali) : -2.61
Solubility : 0.809 mg/ml ; 0.00245 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.71
Solubility : 0.0638 mg/ml ; 0.000193 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.95

Safety of [ 227940-70-7 ]

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