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[ CAS No. 302911-97-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 302911-97-3
Chemical Structure| 302911-97-3
Chemical Structure| 302911-97-3
Structure of 302911-97-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 302911-97-3 ]

CAS No. :302911-97-3 MDL No. :MFCD00799484
Formula : C9H6F6O Boiling Point : -
Linear Structure Formula :- InChI Key :IFJMDKFBPFFXPC-UHFFFAOYSA-N
M.W : 244.13 Pubchem ID :2737813
Synonyms :

Calculated chemistry of [ 302911-97-3 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 7.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.57
TPSA : 20.23 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) : -5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.95
Log Po/w (XLOGP3) : 2.8
Log Po/w (WLOGP) : 5.37
Log Po/w (MLOGP) : 3.6
Log Po/w (SILICOS-IT) : 3.79
Consensus Log Po/w : 3.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.2
Solubility : 0.155 mg/ml ; 0.000635 mol/l
Class : Soluble
Log S (Ali) : -2.88
Solubility : 0.321 mg/ml ; 0.00131 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.01
Solubility : 0.0241 mg/ml ; 0.0000986 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 302911-97-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362-P403-P501 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:
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