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[ CAS No. 64030-43-9 ] {[proInfo.proName]}

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Chemical Structure| 64030-43-9
Chemical Structure| 64030-43-9
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Product Details of [ 64030-43-9 ]

CAS No. :64030-43-9 MDL No. :MFCD08276245
Formula : C11H14N2O Boiling Point : -
Linear Structure Formula :- InChI Key :NRXYBKZDRCXDOD-JTQLQIEISA-N
M.W : 190.24 Pubchem ID :6552381
Synonyms :

Calculated chemistry of [ 64030-43-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 59.78
TPSA : 41.13 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) : -7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.7
Log Po/w (XLOGP3) : 0.44
Log Po/w (WLOGP) : 0.81
Log Po/w (MLOGP) : 1.17
Log Po/w (SILICOS-IT) : 1.54
Consensus Log Po/w : 1.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.42
Solubility : 7.3 mg/ml ; 0.0384 mol/l
Class : Very soluble
Log S (Ali) : -0.87
Solubility : 25.6 mg/ml ; 0.134 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.33
Solubility : 0.089 mg/ml ; 0.000468 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 64030-43-9 ]

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