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[ CAS No. 131880-16-5 ] {[proInfo.proName]}

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Chemical Structure| 131880-16-5
Chemical Structure| 131880-16-5
Structure of 131880-16-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 131880-16-5 ]

CAS No. :131880-16-5 MDL No. :MFCD01073545
Formula : C13H8BF7S Boiling Point : -
Linear Structure Formula :- InChI Key :VTVISWLINKWMQZ-UHFFFAOYSA-N
M.W : 340.07 Pubchem ID :2777504
Synonyms :

Calculated chemistry of [ 131880-16-5 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 1
Num. H-bond acceptors : 7.0
Num. H-bond donors : 0.0
Molar Refractivity : 72.02
TPSA : 25.3 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 7.72
Log Po/w (WLOGP) : 8.46
Log Po/w (MLOGP) : 5.18
Log Po/w (SILICOS-IT) : 3.28
Consensus Log Po/w : 4.93

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -7.15
Solubility : 0.0000241 mg/ml ; 0.0000000709 mol/l
Class : Poorly soluble
Log S (Ali) : -8.09
Solubility : 0.00000274 mg/ml ; 0.0000000081 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -5.91
Solubility : 0.000416 mg/ml ; 0.00000122 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.95

Safety of [ 131880-16-5 ]

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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