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[ CAS No. 28489-28-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 28489-28-3
Chemical Structure| 28489-28-3
Chemical Structure| 28489-28-3
Structure of 28489-28-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 28489-28-3 ]

CAS No. :28489-28-3 MDL No. :MFCD04114241
Formula : C6H6FN Boiling Point : -
Linear Structure Formula :- InChI Key :UHNUYEACFGAWEG-UHFFFAOYSA-N
M.W : 111.12 Pubchem ID :2762921
Synonyms :

Calculated chemistry of [ 28489-28-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 29.16
TPSA : 12.89 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) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.59
Log Po/w (XLOGP3) : 1.32
Log Po/w (WLOGP) : 1.95
Log Po/w (MLOGP) : 1.24
Log Po/w (SILICOS-IT) : 2.28
Consensus Log Po/w : 1.68

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.92
Solubility : 1.35 mg/ml ; 0.0121 mol/l
Class : Very soluble
Log S (Ali) : -1.19
Solubility : 7.15 mg/ml ; 0.0643 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.63
Solubility : 0.261 mg/ml ; 0.00235 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.32

Safety of [ 28489-28-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H227-H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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