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[ CAS No. 1018656-57-9 ] {[proInfo.proName]}

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Chemical Structure| 1018656-57-9
Chemical Structure| 1018656-57-9
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Product Details of [ 1018656-57-9 ]

CAS No. :1018656-57-9 MDL No. :MFCD10035256
Formula : C9H12N2O Boiling Point : -
Linear Structure Formula :- InChI Key :GFTUMNQJJFHZIQ-UHFFFAOYSA-N
M.W : 164.20 Pubchem ID :21750497
Synonyms :

Calculated chemistry of [ 1018656-57-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.44
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.31
TPSA : 34.15 Ų

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) : -7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.71
Log Po/w (XLOGP3) : 0.04
Log Po/w (WLOGP) : 0.04
Log Po/w (MLOGP) : -0.01
Log Po/w (SILICOS-IT) : 1.66
Consensus Log Po/w : 0.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.19
Solubility : 10.7 mg/ml ; 0.065 mol/l
Class : Very soluble
Log S (Ali) : -0.31
Solubility : 80.5 mg/ml ; 0.49 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.69
Solubility : 0.338 mg/ml ; 0.00206 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.07

Safety of [ 1018656-57-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H302-H319 Packing Group:N/A
GHS Pictogram:
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