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[ CAS No. 1227598-86-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1227598-86-8
Chemical Structure| 1227598-86-8
Chemical Structure| 1227598-86-8
Structure of 1227598-86-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1227598-86-8 ]

CAS No. :1227598-86-8 MDL No. :MFCD16607347
Formula : C11H10N2O Boiling Point : -
Linear Structure Formula :- InChI Key :QNZCFYCUYHXRKQ-UHFFFAOYSA-N
M.W : 186.21 Pubchem ID :92134702
Synonyms :

Calculated chemistry of [ 1227598-86-8 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.09
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.6
TPSA : 46.01 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 0.61
Log Po/w (WLOGP) : 1.48
Log Po/w (MLOGP) : 0.32
Log Po/w (SILICOS-IT) : 2.32
Consensus Log Po/w : 1.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.88
Solubility : 2.45 mg/ml ; 0.0131 mol/l
Class : Very soluble
Log S (Ali) : -1.15
Solubility : 13.2 mg/ml ; 0.0707 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -4.0
Solubility : 0.0186 mg/ml ; 0.0001 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.43

Safety of [ 1227598-86-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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