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[ CAS No. 945128-26-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 945128-26-7
Chemical Structure| 945128-26-7
Structure of 945128-26-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 945128-26-7 ]

CAS No. :945128-26-7 MDL No. :MFCD09782785
Formula : C19H28N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :NDKGACIWVAOUQH-UHFFFAOYSA-N
M.W : 316.44 Pubchem ID :17253208
Synonyms :
ML249;CID-17253208

Calculated chemistry of [ 945128-26-7 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.79
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 90.71
TPSA : 46.34 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.61
Log Po/w (XLOGP3) : 4.36
Log Po/w (WLOGP) : 4.6
Log Po/w (MLOGP) : 3.21
Log Po/w (SILICOS-IT) : 3.62
Consensus Log Po/w : 3.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.38
Solubility : 0.0132 mg/ml ; 0.0000417 mol/l
Class : Moderately soluble
Log S (Ali) : -5.05
Solubility : 0.00283 mg/ml ; 0.00000894 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.98
Solubility : 0.0334 mg/ml ; 0.000105 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.35

Safety of [ 945128-26-7 ]

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