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[ CAS No. 90357-06-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 90357-06-5
Chemical Structure| 90357-06-5
Structure of 90357-06-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 90357-06-5 ]

CAS No. :90357-06-5 MDL No. :MFCD00869971
Formula : C18H14F4N2O4S Boiling Point : -
Linear Structure Formula :- InChI Key :LKJPYSCBVHEWIU-UHFFFAOYSA-N
M.W : 430.37 Pubchem ID :2375
Synonyms :
ICI 176334;ZD 176334;Abbreviation: CDX. US brand name: Casodex. Foreign brand name: Cosudex.

Calculated chemistry of [ 90357-06-5 ]

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.22
Num. rotatable bonds : 7
Num. H-bond acceptors : 9.0
Num. H-bond donors : 2.0
Molar Refractivity : 93.86
TPSA : 115.64 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.92
Log Po/w (XLOGP3) : 2.31
Log Po/w (WLOGP) : 5.34
Log Po/w (MLOGP) : 2.47
Log Po/w (SILICOS-IT) : 3.22
Consensus Log Po/w : 3.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.81
Solubility : 0.067 mg/ml ; 0.000156 mol/l
Class : Soluble
Log S (Ali) : -4.38
Solubility : 0.0181 mg/ml ; 0.000042 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.25
Solubility : 0.000241 mg/ml ; 0.00000056 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.53

Safety of [ 90357-06-5 ]

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