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[ CAS No. 88611-67-0 ] {[proInfo.proName]}

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Chemical Structure| 88611-67-0
Chemical Structure| 88611-67-0
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Product Details of [ 88611-67-0 ]

CAS No. :88611-67-0 MDL No. :MFCD00099461
Formula : C12H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :WEBCZGJWXXPNHB-UHFFFAOYSA-N
M.W : 203.24 Pubchem ID :2780190
Synonyms :

Calculated chemistry of [ 88611-67-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.61
TPSA : 46.17 ?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) : -6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : 1.2
Log Po/w (WLOGP) : 1.97
Log Po/w (MLOGP) : 1.36
Log Po/w (SILICOS-IT) : 2.54
Consensus Log Po/w : 1.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.02
Solubility : 1.94 mg/ml ; 0.00955 mol/l
Class : Soluble
Log S (Ali) : -1.77
Solubility : 3.48 mg/ml ; 0.0171 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.79
Solubility : 0.0331 mg/ml ; 0.000163 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.76

Safety of [ 88611-67-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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