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[ CAS No. 1050590-34-5 ] {[proInfo.proName]}

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Chemical Structure| 1050590-34-5
Chemical Structure| 1050590-34-5
Structure of 1050590-34-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1050590-34-5 ]

CAS No. :1050590-34-5 MDL No. :MFCD00464228
Formula : C5H9ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 148.59 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 1050590-34-5 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.11
TPSA : 52.05 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) : -6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.46
Log Po/w (WLOGP) : 1.09
Log Po/w (MLOGP) : -0.16
Log Po/w (SILICOS-IT) : 0.86
Consensus Log Po/w : 0.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.4
Solubility : 5.97 mg/ml ; 0.0402 mol/l
Class : Very soluble
Log S (Ali) : -1.12
Solubility : 11.2 mg/ml ; 0.0756 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.61
Solubility : 3.63 mg/ml ; 0.0244 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.46

Safety of [ 1050590-34-5 ]

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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