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[ CAS No. 74483-46-8 ] {[proInfo.proName]}

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Chemical Structure| 74483-46-8
Chemical Structure| 74483-46-8
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Product Details of [ 74483-46-8 ]

CAS No. :74483-46-8 MDL No. :MFCD00190112
Formula : C8H6ClF3 Boiling Point : -
Linear Structure Formula :- InChI Key :OHDYNLHQHOFWGR-UHFFFAOYSA-N
M.W : 194.58 Pubchem ID :2736619
Synonyms :

Calculated chemistry of [ 74483-46-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.42
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.33
Log Po/w (XLOGP3) : 4.38
Log Po/w (WLOGP) : 4.82
Log Po/w (MLOGP) : 4.25
Log Po/w (SILICOS-IT) : 3.93
Consensus Log Po/w : 3.94

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.11
Solubility : 0.0151 mg/ml ; 0.0000777 mol/l
Class : Moderately soluble
Log S (Ali) : -4.1
Solubility : 0.0156 mg/ml ; 0.0000801 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.29
Solubility : 0.00998 mg/ml ; 0.0000513 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.44

Safety of [ 74483-46-8 ]

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