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[ CAS No. 879215-72-2 ] {[proInfo.proName]}

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Chemical Structure| 879215-72-2
Chemical Structure| 879215-72-2
Structure of 879215-72-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 879215-72-2 ]

CAS No. :879215-72-2 MDL No. :MFCD09877726
Formula : C9H15ClN4O Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 230.70 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 879215-72-2 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.56
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 66.85
TPSA : 50.28 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.11
Log Po/w (WLOGP) : -0.06
Log Po/w (MLOGP) : 0.37
Log Po/w (SILICOS-IT) : 0.59
Consensus Log Po/w : 0.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.13
Solubility : 1.7 mg/ml ; 0.00735 mol/l
Class : Soluble
Log S (Ali) : -1.76
Solubility : 4.02 mg/ml ; 0.0174 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.28
Solubility : 1.21 mg/ml ; 0.00524 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.32

Safety of [ 879215-72-2 ]

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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