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[ CAS No. 223499-30-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 223499-30-7
Chemical Structure| 223499-30-7
Structure of 223499-30-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 223499-30-7 ]

CAS No. :223499-30-7 MDL No. :MFCD00220976
Formula : C15H9F6N5OS Boiling Point : -
Linear Structure Formula :- InChI Key :XPRZIORDEVHURQ-UHFFFAOYSA-N
M.W : 421.32 Pubchem ID :2455
Synonyms :
BTP2

Calculated chemistry of [ 223499-30-7 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.2
Num. rotatable bonds : 6
Num. H-bond acceptors : 10.0
Num. H-bond donors : 1.0
Molar Refractivity : 86.22
TPSA : 100.94 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) : -6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.93
Log Po/w (XLOGP3) : 3.82
Log Po/w (WLOGP) : 6.44
Log Po/w (MLOGP) : 2.5
Log Po/w (SILICOS-IT) : 4.3
Consensus Log Po/w : 4.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.89
Solubility : 0.00548 mg/ml ; 0.000013 mol/l
Class : Moderately soluble
Log S (Ali) : -5.63
Solubility : 0.000976 mg/ml ; 0.00000232 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.03
Solubility : 0.000391 mg/ml ; 0.000000929 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.93

Safety of [ 223499-30-7 ]

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:
Same Skeleton Products
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