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[ CAS No. 1391469-75-2 ] {[proInfo.proName]}

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Chemical Structure| 1391469-75-2
Chemical Structure| 1391469-75-2
Structure of 1391469-75-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1391469-75-2 ]

CAS No. :1391469-75-2 MDL No. :MFCD12757350
Formula : C9H8ClF6N Boiling Point : No data available
Linear Structure Formula :- InChI Key :XFJJZYCPEXYDHF-OGFXRTJISA-N
M.W : 279.61 Pubchem ID :74889966
Synonyms :

Calculated chemistry of [ 1391469-75-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 7.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.08
TPSA : 26.02 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.61
Log Po/w (WLOGP) : 6.16
Log Po/w (MLOGP) : 3.6
Log Po/w (SILICOS-IT) : 3.25
Consensus Log Po/w : 3.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.91
Solubility : 0.0343 mg/ml ; 0.000123 mol/l
Class : Soluble
Log S (Ali) : -3.84
Solubility : 0.0401 mg/ml ; 0.000143 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.87
Solubility : 0.0381 mg/ml ; 0.000136 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 1391469-75-2 ]

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