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[ CAS No. 101328-85-2 ] {[proInfo.proName]}

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Chemical Structure| 101328-85-2
Chemical Structure| 101328-85-2
Structure of 101328-85-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 101328-85-2 ]

CAS No. :101328-85-2 MDL No. :MFCD09032921
Formula : C11H13N3O Boiling Point : -
Linear Structure Formula :- InChI Key :GDMRFHZLKNYRRO-SSDOTTSWSA-N
M.W : 203.24 Pubchem ID :10465484
Synonyms :
Chemical Name :(R)-6-(4-Aminophenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one

Calculated chemistry of [ 101328-85-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.27
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 66.85
TPSA : 67.48 ?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) : -6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.51
Log Po/w (XLOGP3) : 0.81
Log Po/w (WLOGP) : 0.38
Log Po/w (MLOGP) : 1.04
Log Po/w (SILICOS-IT) : 1.85
Consensus Log Po/w : 1.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.84
Solubility : 2.94 mg/ml ; 0.0144 mol/l
Class : Very soluble
Log S (Ali) : -1.81
Solubility : 3.16 mg/ml ; 0.0155 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.28
Solubility : 0.106 mg/ml ; 0.000521 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.94

Safety of [ 101328-85-2 ]

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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