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[ CAS No. 1260178-71-9 ] {[proInfo.proName]}

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Chemical Structure| 1260178-71-9
Chemical Structure| 1260178-71-9
Structure of 1260178-71-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1260178-71-9 ]

CAS No. :1260178-71-9 MDL No. :MFCD21648261
Formula : C8H7N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :UAVYDZAGFTYRPF-UHFFFAOYSA-N
M.W : 177.16 Pubchem ID :135741620
Synonyms :

Calculated chemistry of [ 1260178-71-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.65
TPSA : 67.87 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
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) : 1.22
Log Po/w (XLOGP3) : -0.06
Log Po/w (WLOGP) : 0.33
Log Po/w (MLOGP) : 0.12
Log Po/w (SILICOS-IT) : 1.54
Consensus Log Po/w : 0.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.4
Solubility : 6.99 mg/ml ; 0.0395 mol/l
Class : Very soluble
Log S (Ali) : -0.91
Solubility : 21.6 mg/ml ; 0.122 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.99
Solubility : 0.182 mg/ml ; 0.00103 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.05

Safety of [ 1260178-71-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:
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