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[ CAS No. 1253522-03-0 ]

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Chemical Structure| 1253522-03-0
Chemical Structure| 1253522-03-0
Structure of 1253522-03-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1253522-03-0 ]

CAS No. :1253522-03-0 MDL No. :MFCD09842521
Formula : C9H3Cl2F3N2O Boiling Point : -
Linear Structure Formula :- InChI Key :RALGVZBIBGREOQ-UHFFFAOYSA-N
M.W :283.03 g/mol Pubchem ID :59320620
Synonyms :

Calculated chemistry of [ 1253522-03-0 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.24
TPSA : 35.01 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.6
Log Po/w (XLOGP3) : 3.95
Log Po/w (WLOGP) : 5.1
Log Po/w (MLOGP) : 2.12
Log Po/w (SILICOS-IT) : 3.73
Consensus Log Po/w : 3.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.39
Solubility : 0.0116 mg/ml ; 0.0000411 mol/l
Class : Moderately soluble
Log S (Ali) : -4.39
Solubility : 0.0117 mg/ml ; 0.0000412 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.18
Solubility : 0.00186 mg/ml ; 0.00000656 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.02

Safety of [ 1253522-03-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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