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[ CAS No. 1211525-32-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1211525-32-4
Chemical Structure| 1211525-32-4
Chemical Structure| 1211525-32-4
Structure of 1211525-32-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1211525-32-4 ]

CAS No. :1211525-32-4 MDL No. :MFCD18255469
Formula : C8H6F3NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :KIQJUPGCYCBMJI-UHFFFAOYSA-N
M.W : 221.13 Pubchem ID :118309687
Synonyms :

Calculated chemistry of [ 1211525-32-4 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 7.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.69
TPSA : 59.42 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.4
Log Po/w (XLOGP3) : 1.27
Log Po/w (WLOGP) : 2.96
Log Po/w (MLOGP) : -0.29
Log Po/w (SILICOS-IT) : 1.8
Consensus Log Po/w : 1.43

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.11
Solubility : 1.72 mg/ml ; 0.00778 mol/l
Class : Soluble
Log S (Ali) : -2.12
Solubility : 1.69 mg/ml ; 0.00764 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.42
Solubility : 0.841 mg/ml ; 0.0038 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 1211525-32-4 ]

Signal Word:Warning Class:
Precautionary Statements:P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:
Same Skeleton Products
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