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[ CAS No. 1033605-25-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1033605-25-2
Chemical Structure| 1033605-25-2
Chemical Structure| 1033605-25-2
Structure of 1033605-25-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1033605-25-2 ]

CAS No. :1033605-25-2 MDL No. :MFCD09999250
Formula : C12H17NO Boiling Point : -
Linear Structure Formula :- InChI Key :FEGVMDAESGIXLU-VXGBXAGGSA-N
M.W : 191.27 Pubchem ID :45382208
Synonyms :

Calculated chemistry of [ 1033605-25-2 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 57.29
TPSA : 32.26 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.42
Log Po/w (XLOGP3) : 1.58
Log Po/w (WLOGP) : 1.54
Log Po/w (MLOGP) : 1.74
Log Po/w (SILICOS-IT) : 2.04
Consensus Log Po/w : 1.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.14
Solubility : 1.38 mg/ml ; 0.00724 mol/l
Class : Soluble
Log S (Ali) : -1.87
Solubility : 2.59 mg/ml ; 0.0135 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.21
Solubility : 0.118 mg/ml ; 0.000619 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.92

Safety of [ 1033605-25-2 ]

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