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[ CAS No. 1822679-54-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1822679-54-8
Chemical Structure| 1822679-54-8
Chemical Structure| 1822679-54-8
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Product Details of [ 1822679-54-8 ]

CAS No. :1822679-54-8 MDL No. :MFCD28133469
Formula : C10H8N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :PQWYVRIUOQVZBN-UHFFFAOYSA-N
M.W : 188.18 Pubchem ID :92135188
Synonyms :

Calculated chemistry of [ 1822679-54-8 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 53.11
TPSA : 76.21 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) : -6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.87
Log Po/w (XLOGP3) : 0.95
Log Po/w (WLOGP) : 1.52
Log Po/w (MLOGP) : 0.49
Log Po/w (SILICOS-IT) : 1.08
Consensus Log Po/w : 0.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.07
Solubility : 1.61 mg/ml ; 0.00855 mol/l
Class : Soluble
Log S (Ali) : -2.14
Solubility : 1.37 mg/ml ; 0.00729 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.72
Solubility : 0.361 mg/ml ; 0.00192 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.37

Safety of [ 1822679-54-8 ]

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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