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[ CAS No. 42027-81-6 ] {[proInfo.proName]}

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Chemical Structure| 42027-81-6
Chemical Structure| 42027-81-6
Structure of 42027-81-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 42027-81-6 ]

CAS No. :42027-81-6 MDL No. :MFCD06740528
Formula : C5H7N3O3 Boiling Point : -
Linear Structure Formula :- InChI Key :WHPWNPMESFLXQT-UHFFFAOYSA-N
M.W : 157.13 Pubchem ID :162055
Synonyms :

Calculated chemistry of [ 42027-81-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.4
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.28
TPSA : 83.87 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) : -7.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.87
Log Po/w (XLOGP3) : -0.69
Log Po/w (WLOGP) : -0.22
Log Po/w (MLOGP) : -1.57
Log Po/w (SILICOS-IT) : -2.02
Consensus Log Po/w : -0.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.52
Solubility : 47.7 mg/ml ; 0.303 mol/l
Class : Very soluble
Log S (Ali) : -0.6
Solubility : 39.8 mg/ml ; 0.253 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.01
Solubility : 153.0 mg/ml ; 0.973 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 42027-81-6 ]

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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