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[ CAS No. 885275-08-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 885275-08-1
Chemical Structure| 885275-08-1
Chemical Structure| 885275-08-1
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Product Details of [ 885275-08-1 ]

CAS No. :885275-08-1 MDL No. :MFCD04115109
Formula : C8H7N3O Boiling Point : -
Linear Structure Formula :- InChI Key :FBPSKWNKTAQKFC-UHFFFAOYSA-N
M.W : 161.16 Pubchem ID :51358510
Synonyms :

Calculated chemistry of [ 885275-08-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.29
TPSA : 60.39 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) : -7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.59
Log Po/w (XLOGP3) : 0.27
Log Po/w (WLOGP) : 0.43
Log Po/w (MLOGP) : 0.58
Log Po/w (SILICOS-IT) : 0.05
Consensus Log Po/w : 0.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.5
Solubility : 5.12 mg/ml ; 0.0317 mol/l
Class : Very soluble
Log S (Ali) : -1.1
Solubility : 12.8 mg/ml ; 0.0795 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.66
Solubility : 3.49 mg/ml ; 0.0217 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 885275-08-1 ]

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