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Product Details of [ 162752-17-2 ]

CAS No. :162752-17-2 MDL No. :MFCD11590864
Formula : C13H16O Boiling Point : -
Linear Structure Formula :- InChI Key :VICFYSNYODVXCU-UHFFFAOYSA-N
M.W : 188.27 Pubchem ID :18402883
Synonyms :

Calculated chemistry of [ 162752-17-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 58.76
TPSA : 17.07 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) : -5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.5
Log Po/w (XLOGP3) : 3.34
Log Po/w (WLOGP) : 3.11
Log Po/w (MLOGP) : 2.85
Log Po/w (SILICOS-IT) : 3.94
Consensus Log Po/w : 3.15

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.36
Solubility : 0.0817 mg/ml ; 0.000434 mol/l
Class : Soluble
Log S (Ali) : -3.38
Solubility : 0.0793 mg/ml ; 0.000421 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.33
Solubility : 0.00885 mg/ml ; 0.000047 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 162752-17-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:
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Technical Information

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