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[ CAS No. 36061-08-2 ] {[proInfo.proName]}

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Chemical Structure| 36061-08-2
Chemical Structure| 36061-08-2
Structure of 36061-08-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 36061-08-2 ]

CAS No. :36061-08-2 MDL No. :MFCD03844654
Formula : C11H15NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :XOQZTHUXZWQXOK-SNVBAGLBSA-N
M.W : 193.24 Pubchem ID :6993756
Synonyms :

Calculated chemistry of [ 36061-08-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 55.12
TPSA : 63.32 Ų

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) : -7.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : -0.36
Log Po/w (WLOGP) : 1.42
Log Po/w (MLOGP) : -0.52
Log Po/w (SILICOS-IT) : 1.59
Consensus Log Po/w : 0.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.8
Solubility : 30.7 mg/ml ; 0.159 mol/l
Class : Very soluble
Log S (Ali) : -0.51
Solubility : 60.1 mg/ml ; 0.311 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.68
Solubility : 0.406 mg/ml ; 0.0021 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 36061-08-2 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302-H312-H315-H319 Packing Group:
GHS Pictogram:
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