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Product Details of [ 37641-35-3 ]

CAS No. :37641-35-3 MDL No. :MFCD20921990
Formula : C5H6N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :CTSJDHGAPMBMAR-UHFFFAOYSA-N
M.W : 142.11 Pubchem ID :22099250
Synonyms :

Calculated chemistry of [ 37641-35-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.4
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 30.54
TPSA : 65.22 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) : -6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.67
Log Po/w (XLOGP3) : 0.34
Log Po/w (WLOGP) : 0.16
Log Po/w (MLOGP) : -0.42
Log Po/w (SILICOS-IT) : 0.66
Consensus Log Po/w : 0.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.17
Solubility : 9.54 mg/ml ; 0.0671 mol/l
Class : Very soluble
Log S (Ali) : -1.27
Solubility : 7.57 mg/ml ; 0.0533 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.3
Solubility : 7.04 mg/ml ; 0.0495 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.34

Safety of [ 37641-35-3 ]

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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Technical Information

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