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[ CAS No. 170147-29-2 ] {[proInfo.proName]}

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Chemical Structure| 170147-29-2
Chemical Structure| 170147-29-2
Structure of 170147-29-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 170147-29-2 ]

CAS No. :170147-29-2 MDL No. :MFCD13183441
Formula : C20H21NO3 Boiling Point : -
Linear Structure Formula :C8H5(OCH2C6H5)NCOOC(CH3)3 InChI Key :YCFZVONIZHVXGU-UHFFFAOYSA-N
M.W : 323.39 Pubchem ID :10663688
Synonyms :

Calculated chemistry of [ 170147-29-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.25
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 95.12
TPSA : 40.46 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.88
Log Po/w (XLOGP3) : 4.74
Log Po/w (WLOGP) : 4.85
Log Po/w (MLOGP) : 3.53
Log Po/w (SILICOS-IT) : 3.67
Consensus Log Po/w : 4.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.9
Solubility : 0.00409 mg/ml ; 0.0000127 mol/l
Class : Moderately soluble
Log S (Ali) : -5.32
Solubility : 0.00155 mg/ml ; 0.00000479 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.0
Solubility : 0.000326 mg/ml ; 0.00000101 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.47

Safety of [ 170147-29-2 ]

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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