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[ CAS No. 83-25-0 ] {[proInfo.proName]}

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Chemical Structure| 83-25-0
Chemical Structure| 83-25-0
Structure of 83-25-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 83-25-0 ]

CAS No. :83-25-0 MDL No. :MFCD00022587
Formula : C10H9NO2 Boiling Point : No data available
Linear Structure Formula :COCH2CH2CON(C6H5) InChI Key :ZTUKZULGOCFJET-UHFFFAOYSA-N
M.W : 175.18 Pubchem ID :66519
Synonyms :

Calculated chemistry of [ 83-25-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.48
TPSA : 37.38 ?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) : -7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.7
Log Po/w (XLOGP3) : 0.06
Log Po/w (WLOGP) : 0.96
Log Po/w (MLOGP) : 1.6
Log Po/w (SILICOS-IT) : 1.68
Consensus Log Po/w : 1.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.24
Solubility : 10.1 mg/ml ; 0.0576 mol/l
Class : Very soluble
Log S (Ali) : -0.4
Solubility : 70.0 mg/ml ; 0.4 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.62
Solubility : 0.423 mg/ml ; 0.00242 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.02

Safety of [ 83-25-0 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:
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