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[ CAS No. 2007920-30-9 ] {[proInfo.proName]}

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Chemical Structure| 2007920-30-9
Chemical Structure| 2007920-30-9
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Product Details of [ 2007920-30-9 ]

CAS No. :2007920-30-9 MDL No. :MFCD30471550
Formula : C9H7N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :SIBGFQQJXJFIFV-UHFFFAOYSA-N
M.W : 189.17 Pubchem ID :126455214
Synonyms :

Calculated chemistry of [ 2007920-30-9 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.9
TPSA : 89.1 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) : -7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.82
Log Po/w (XLOGP3) : 0.05
Log Po/w (WLOGP) : 0.92
Log Po/w (MLOGP) : -1.21
Log Po/w (SILICOS-IT) : 0.56
Consensus Log Po/w : 0.23

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.51
Solubility : 5.89 mg/ml ; 0.0311 mol/l
Class : Very soluble
Log S (Ali) : -1.47
Solubility : 6.35 mg/ml ; 0.0336 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.35
Solubility : 0.855 mg/ml ; 0.00452 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 2007920-30-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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