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[ CAS No. 202751-95-9 ] {[proInfo.proName]}

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Chemical Structure| 202751-95-9
Chemical Structure| 202751-95-9
Structure of 202751-95-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 202751-95-9 ]

CAS No. :202751-95-9 MDL No. :MFCD00270234
Formula : C18H19NO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :GIZCEJUGNDJXMH-GFCCVEGCSA-N
M.W : 297.35 Pubchem ID :6924107
Synonyms :

Calculated chemistry of [ 202751-95-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.28
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 84.56
TPSA : 58.56 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.62
Log Po/w (XLOGP3) : 2.81
Log Po/w (WLOGP) : 2.91
Log Po/w (MLOGP) : 2.41
Log Po/w (SILICOS-IT) : 2.98
Consensus Log Po/w : 2.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.46
Solubility : 0.103 mg/ml ; 0.000346 mol/l
Class : Soluble
Log S (Ali) : -3.7
Solubility : 0.0598 mg/ml ; 0.000201 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.36
Solubility : 0.00131 mg/ml ; 0.0000044 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.68

Safety of [ 202751-95-9 ]

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