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[ CAS No. 169468-80-8 ] {[proInfo.proName]}

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Chemical Structure| 169468-80-8
Chemical Structure| 169468-80-8
Structure of 169468-80-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 169468-80-8 ]

CAS No. :169468-80-8 MDL No. :MFCD06658265
Formula : C6H2ClF2NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :OFQRRFRIDGZHSC-UHFFFAOYSA-N
M.W : 193.54 Pubchem ID :9837025
Synonyms :

Calculated chemistry of [ 169468-80-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.19
TPSA : 45.82 ?2

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) : -5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.33
Log Po/w (XLOGP3) : 2.58
Log Po/w (WLOGP) : 3.37
Log Po/w (MLOGP) : 3.14
Log Po/w (SILICOS-IT) : 1.22
Consensus Log Po/w : 2.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.97
Solubility : 0.208 mg/ml ; 0.00107 mol/l
Class : Soluble
Log S (Ali) : -3.19
Solubility : 0.125 mg/ml ; 0.000645 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.96
Solubility : 0.214 mg/ml ; 0.00111 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.06

Safety of [ 169468-80-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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