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[ CAS No. 151-05-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 151-05-3
Chemical Structure| 151-05-3
Structure of 151-05-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 151-05-3 ]

CAS No. :151-05-3 MDL No. :MFCD00026196
Formula : C12H16O2 Boiling Point : -
Linear Structure Formula :C6H5CH2C(CH3)2O2CCH3 InChI Key :FLUWAIIVLCVEKF-UHFFFAOYSA-N
M.W : 192.25 Pubchem ID :9024
Synonyms :

Calculated chemistry of [ 151-05-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.77
TPSA : 26.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.66
Log Po/w (XLOGP3) : 2.69
Log Po/w (WLOGP) : 2.57
Log Po/w (MLOGP) : 2.86
Log Po/w (SILICOS-IT) : 2.8
Consensus Log Po/w : 2.72

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.78
Solubility : 0.319 mg/ml ; 0.00166 mol/l
Class : Soluble
Log S (Ali) : -2.89
Solubility : 0.245 mg/ml ; 0.00127 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.7
Solubility : 0.038 mg/ml ; 0.000198 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 151-05-3 ]

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