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[ CAS No. 74572-03-5 ] {[proInfo.proName]}

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Chemical Structure| 74572-03-5
Chemical Structure| 74572-03-5
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Product Details of [ 74572-03-5 ]

CAS No. :74572-03-5 MDL No. :MFCD11016233
Formula : C10H13NO Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 163.22 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 74572-03-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.52
TPSA : 21.26 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 0.95
Log Po/w (WLOGP) : 0.64
Log Po/w (MLOGP) : 1.17
Log Po/w (SILICOS-IT) : 2.19
Consensus Log Po/w : 1.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.75
Solubility : 2.87 mg/ml ; 0.0176 mol/l
Class : Very soluble
Log S (Ali) : -0.98
Solubility : 17.0 mg/ml ; 0.104 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.06
Solubility : 0.143 mg/ml ; 0.000875 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 74572-03-5 ]

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