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[ CAS No. 655239-64-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 655239-64-8
Chemical Structure| 655239-64-8
Chemical Structure| 655239-64-8
Structure of 655239-64-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 655239-64-8 ]

CAS No. :655239-64-8 MDL No. :MFCD13178913
Formula : C9H11NO Boiling Point : -
Linear Structure Formula :- InChI Key :PSXNUQKAJHVAPG-UHFFFAOYSA-N
M.W : 149.19 Pubchem ID :45079493
Synonyms :

Calculated chemistry of [ 655239-64-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.44
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.69
TPSA : 33.12 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) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.59
Log Po/w (XLOGP3) : 1.73
Log Po/w (WLOGP) : 1.67
Log Po/w (MLOGP) : 1.14
Log Po/w (SILICOS-IT) : 2.36
Consensus Log Po/w : 1.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.26
Solubility : 0.823 mg/ml ; 0.00551 mol/l
Class : Soluble
Log S (Ali) : -2.04
Solubility : 1.35 mg/ml ; 0.00908 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.54
Solubility : 0.431 mg/ml ; 0.00289 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.0

Safety of [ 655239-64-8 ]

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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