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[ CAS No. 2170729-29-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2170729-29-8
Chemical Structure| 2170729-29-8
Structure of 2170729-29-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2170729-29-8 ]

CAS No. :2170729-29-8 MDL No. :N/A
Formula : C17H10F3N3O3S2 Boiling Point : -
Linear Structure Formula :- InChI Key :ORQGHAJIWGGFJK-UHFFFAOYSA-N
M.W : 425.40 Pubchem ID :132260161
Synonyms :

Calculated chemistry of [ 2170729-29-8 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.18
Num. rotatable bonds : 5
Num. H-bond acceptors : 8.0
Num. H-bond donors : 1.0
Molar Refractivity : 99.35
TPSA : 141.56 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.6
Log Po/w (XLOGP3) : 3.22
Log Po/w (WLOGP) : 4.91
Log Po/w (MLOGP) : 2.81
Log Po/w (SILICOS-IT) : 5.49
Consensus Log Po/w : 3.81

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -4.65
Solubility : 0.00948 mg/ml ; 0.0000223 mol/l
Class : Moderately soluble
Log S (Ali) : -5.87
Solubility : 0.00058 mg/ml ; 0.00000136 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.74
Solubility : 0.000778 mg/ml ; 0.00000183 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.22

Safety of [ 2170729-29-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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