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[ CAS No. 328-87-0 ] {[proInfo.proName]}

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Chemical Structure| 328-87-0
Chemical Structure| 328-87-0
Structure of 328-87-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 328-87-0 ]

CAS No. :328-87-0 MDL No. :MFCD00019742
Formula : C8H3ClF3N Boiling Point : -
Linear Structure Formula :- InChI Key :LCISFYAQKHOWBP-UHFFFAOYSA-N
M.W : 205.56 Pubchem ID :67604
Synonyms :

Calculated chemistry of [ 328-87-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.17
TPSA : 23.79 ?2

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) : -5.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 3.46
Log Po/w (WLOGP) : 4.38
Log Po/w (MLOGP) : 3.08
Log Po/w (SILICOS-IT) : 3.46
Consensus Log Po/w : 3.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.57
Solubility : 0.0553 mg/ml ; 0.000269 mol/l
Class : Soluble
Log S (Ali) : -3.64
Solubility : 0.047 mg/ml ; 0.000228 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.99
Solubility : 0.0209 mg/ml ; 0.000102 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 328-87-0 ]

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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