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[ CAS No. 14818-35-0 ] {[proInfo.proName]}

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Chemical Structure| 14818-35-0
Chemical Structure| 14818-35-0
Structure of 14818-35-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 14818-35-0 ]

CAS No. :14818-35-0 MDL No. :MFCD09953433
Formula : C12H16O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :GPKRKAFTZYODFF-UHFFFAOYSA-N
M.W : 192.25 Pubchem ID :19858323
Synonyms :

Calculated chemistry of [ 14818-35-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.58
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.83
TPSA : 30.21 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.72
Log Po/w (XLOGP3) : 2.87
Log Po/w (WLOGP) : 3.0
Log Po/w (MLOGP) : 2.47
Log Po/w (SILICOS-IT) : 3.59
Consensus Log Po/w : 2.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.09
Solubility : 0.156 mg/ml ; 0.000811 mol/l
Class : Soluble
Log S (Ali) : -3.16
Solubility : 0.132 mg/ml ; 0.000686 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.76
Solubility : 0.0333 mg/ml ; 0.000173 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.85

Safety of [ 14818-35-0 ]

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