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[ CAS No. 144120-53-6 ] {[proInfo.proName]}

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Chemical Structure| 144120-53-6
Chemical Structure| 144120-53-6
Structure of 144120-53-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 144120-53-6 ]

CAS No. :144120-53-6 MDL No. :MFCD00467715
Formula : C22H21NO6 Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZJMVIWUCCRKNHY-IBGZPJMESA-N
M.W : 395.41 Pubchem ID :7020604
Synonyms :

Calculated chemistry of [ 144120-53-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.23
Num. rotatable bonds : 11
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 105.21
TPSA : 101.93 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.37
Log Po/w (XLOGP3) : 3.16
Log Po/w (WLOGP) : 3.1
Log Po/w (MLOGP) : 2.27
Log Po/w (SILICOS-IT) : 3.23
Consensus Log Po/w : 2.83

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.86
Solubility : 0.0543 mg/ml ; 0.000137 mol/l
Class : Soluble
Log S (Ali) : -4.97
Solubility : 0.00423 mg/ml ; 0.0000107 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.39
Solubility : 0.00159 mg/ml ; 0.00000403 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.16

Safety of [ 144120-53-6 ]

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