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[ CAS No. 860496-20-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 860496-20-4
Chemical Structure| 860496-20-4
Chemical Structure| 860496-20-4
Structure of 860496-20-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 860496-20-4 ]

CAS No. :860496-20-4 MDL No. :MFCD11559014
Formula : C8H6N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :VAQUJLYRUQNSEV-UHFFFAOYSA-N
M.W :162.15 Pubchem ID :18754117
Synonyms :

Calculated chemistry of [ 860496-20-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 43.05
TPSA : 65.98 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.99
Log Po/w (XLOGP3) : 0.59
Log Po/w (WLOGP) : 1.26
Log Po/w (MLOGP) : 0.18
Log Po/w (SILICOS-IT) : 1.38
Consensus Log Po/w : 0.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.71
Solubility : 3.19 mg/ml ; 0.0197 mol/l
Class : Very soluble
Log S (Ali) : -1.55
Solubility : 4.58 mg/ml ; 0.0282 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.27
Solubility : 0.863 mg/ml ; 0.00532 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.29

Safety of [ 860496-20-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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