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[ CAS No. 215178-46-4 ] {[proInfo.proName]}

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Chemical Structure| 215178-46-4
Chemical Structure| 215178-46-4
Structure of 215178-46-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 215178-46-4 ]

CAS No. :215178-46-4 MDL No. :MFCD00270229
Formula : C20H23NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :MYMGENAMKAPEMT-IBGZPJMESA-N
M.W : 325.40 Pubchem ID :688274
Synonyms :

Calculated chemistry of [ 215178-46-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.35
Num. rotatable bonds : 7
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 94.18
TPSA : 58.56 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.81
Log Po/w (XLOGP3) : 3.77
Log Po/w (WLOGP) : 3.54
Log Po/w (MLOGP) : 2.87
Log Po/w (SILICOS-IT) : 3.6
Consensus Log Po/w : 3.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.14
Solubility : 0.0235 mg/ml ; 0.0000723 mol/l
Class : Moderately soluble
Log S (Ali) : -4.69
Solubility : 0.0066 mg/ml ; 0.0000203 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.78
Solubility : 0.000541 mg/ml ; 0.00000166 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.85

Safety of [ 215178-46-4 ]

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