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[ CAS No. 223251-16-9 ] (4-(2-(Azepan-1-yl)ethoxy)phenyl)methanol

Cat. No.: A274963
Chemical Structure| 223251-16-9
Chemical Structure| 223251-16-9
Structure of 223251-16-9 * Storage: Sealed in dry,Room Temperature

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* Storage: Sealed in dry,Room Temperature

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Product Details of [ 223251-16-9 ]

CAS No. :223251-16-9 MDL No. :MFCD11046666
Formula : C15H23NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZKBHEOTYTUPXAY-UHFFFAOYSA-N
M.W : 249.35 Pubchem ID :9816367
Synonyms :

Calculated chemistry of [ 223251-16-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.6
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 77.41
TPSA : 32.7 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.29
Log Po/w (XLOGP3) : 2.25
Log Po/w (WLOGP) : 1.9
Log Po/w (MLOGP) : 1.92
Log Po/w (SILICOS-IT) : 2.87
Consensus Log Po/w : 2.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.72
Solubility : 0.475 mg/ml ; 0.0019 mol/l
Class : Soluble
Log S (Ali) : -2.57
Solubility : 0.667 mg/ml ; 0.00267 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.79
Solubility : 0.0408 mg/ml ; 0.000164 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 223251-16-9 ]

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:

Application In Synthesis of [ 223251-16-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 223251-16-9 ]
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