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[ CAS No. 889958-08-1 ] {[proInfo.proName]}

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Chemical Structure| 889958-08-1
Chemical Structure| 889958-08-1
Structure of 889958-08-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 889958-08-1 ]

CAS No. :889958-08-1 MDL No. :MFCD06796710
Formula : C14H16N4O3 Boiling Point : -
Linear Structure Formula :- InChI Key :BDDWGATUBUCAFZ-UHFFFAOYSA-N
M.W : 288.30 Pubchem ID :21106215
Synonyms :

Calculated chemistry of [ 889958-08-1 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.36
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 85.2
TPSA : 87.46 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) : -9.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.48
Log Po/w (XLOGP3) : -2.33
Log Po/w (WLOGP) : -0.87
Log Po/w (MLOGP) : 0.16
Log Po/w (SILICOS-IT) : 0.36
Consensus Log Po/w : -0.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.31
Solubility : 140.0 mg/ml ; 0.485 mol/l
Class : Very soluble
Log S (Ali) : 1.03
Solubility : 3090.0 mg/ml ; 10.7 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -2.68
Solubility : 0.602 mg/ml ; 0.00209 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.45

Safety of [ 889958-08-1 ]

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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