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[ CAS No. 206446-40-4 ] {[proInfo.proName]}

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Chemical Structure| 206446-40-4
Chemical Structure| 206446-40-4
Structure of 206446-40-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 206446-40-4 ]

CAS No. :206446-40-4 MDL No. :MFCD20528763
Formula : C14H19NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :HAIAQMOPZSBNRP-UHFFFAOYSA-N
M.W : 233.31 Pubchem ID :15856657
Synonyms :

Calculated chemistry of [ 206446-40-4 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 71.47
TPSA : 29.54 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.15
Log Po/w (XLOGP3) : 2.63
Log Po/w (WLOGP) : 2.64
Log Po/w (MLOGP) : 2.53
Log Po/w (SILICOS-IT) : 2.26
Consensus Log Po/w : 2.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.94
Solubility : 0.268 mg/ml ; 0.00115 mol/l
Class : Soluble
Log S (Ali) : -2.9
Solubility : 0.293 mg/ml ; 0.00126 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.24
Solubility : 0.134 mg/ml ; 0.000575 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 206446-40-4 ]

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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