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[ CAS No. 18621-17-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 18621-17-5
Chemical Structure| 18621-17-5
Structure of 18621-17-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 18621-17-5 ]

CAS No. :18621-17-5 MDL No. :MFCD00205109
Formula : C16H17NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :MMAJXKGUZYDTHV-UHFFFAOYSA-N
M.W : 239.31 Pubchem ID :330448
Synonyms :

Calculated chemistry of [ 18621-17-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 76.17
TPSA : 23.47 ?2

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) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.55
Log Po/w (XLOGP3) : 2.61
Log Po/w (WLOGP) : 1.75
Log Po/w (MLOGP) : 2.53
Log Po/w (SILICOS-IT) : 2.8
Consensus Log Po/w : 2.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.26
Solubility : 0.13 mg/ml ; 0.000545 mol/l
Class : Soluble
Log S (Ali) : -2.75
Solubility : 0.423 mg/ml ; 0.00177 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.33
Solubility : 0.0112 mg/ml ; 0.0000468 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.18

Safety of [ 18621-17-5 ]

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

Application In Synthesis of [ 18621-17-5 ]

* 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 [ 18621-17-5 ]
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