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[ CAS No. 1414958-52-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1414958-52-3
Chemical Structure| 1414958-52-3
Chemical Structure| 1414958-52-3
Structure of 1414958-52-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1414958-52-3 ]

CAS No. :1414958-52-3 MDL No. :MFCD22689228
Formula : C8H5ClF3NO Boiling Point : -
Linear Structure Formula :- InChI Key :MIKIJQNXZUJDAY-UHFFFAOYSA-N
M.W : 223.58 Pubchem ID :75412020
Synonyms :

Calculated chemistry of [ 1414958-52-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.24
TPSA : 43.09 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) : -5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.55
Log Po/w (XLOGP3) : 3.22
Log Po/w (WLOGP) : 3.94
Log Po/w (MLOGP) : 2.16
Log Po/w (SILICOS-IT) : 2.67
Consensus Log Po/w : 2.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.44
Solubility : 0.0812 mg/ml ; 0.000363 mol/l
Class : Soluble
Log S (Ali) : -3.8
Solubility : 0.0356 mg/ml ; 0.000159 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.5
Solubility : 0.0712 mg/ml ; 0.000318 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 1414958-52-3 ]

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