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[ CAS No. 1203686-59-2 ] {[proInfo.proName]}

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Chemical Structure| 1203686-59-2
Chemical Structure| 1203686-59-2
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Product Details of [ 1203686-59-2 ]

CAS No. :1203686-59-2 MDL No. :MFCD10700141
Formula : C9H9ClF3N Boiling Point : -
Linear Structure Formula :- InChI Key :XTPDOTXDUZRPAQ-UHFFFAOYSA-N
M.W : 223.62 Pubchem ID :67486328
Synonyms :

Calculated chemistry of [ 1203686-59-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.94
TPSA : 12.03 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.55
Log Po/w (WLOGP) : 3.58
Log Po/w (MLOGP) : 2.8
Log Po/w (SILICOS-IT) : 3.12
Consensus Log Po/w : 2.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.08
Solubility : 0.184 mg/ml ; 0.000824 mol/l
Class : Soluble
Log S (Ali) : -2.45
Solubility : 0.794 mg/ml ; 0.00355 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.89
Solubility : 0.0289 mg/ml ; 0.000129 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.69

Safety of [ 1203686-59-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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