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[ CAS No. 153587-01-0 ] {[proInfo.proName]}

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Chemical Structure| 153587-01-0
Chemical Structure| 153587-01-0
Structure of 153587-01-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 153587-01-0 ]

CAS No. :153587-01-0 MDL No. :MFCD00928190
Formula : C15H8F6N2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :YLFMCMWKHSDUCT-UHFFFAOYSA-N
M.W : 362.23 Pubchem ID :4552
Synonyms :
Chemical Name :1-(2-Hydroxy-5-(trifluoromethyl)phenyl)-5-(trifluoromethyl)-1,3-dihydro-2H-benzo[d]imidazol-2-one

Calculated chemistry of [ 153587-01-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.13
Num. rotatable bonds : 3
Num. H-bond acceptors : 8.0
Num. H-bond donors : 2.0
Molar Refractivity : 75.92
TPSA : 58.02 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.66
Log Po/w (XLOGP3) : 3.72
Log Po/w (WLOGP) : 6.37
Log Po/w (MLOGP) : 3.6
Log Po/w (SILICOS-IT) : 4.2
Consensus Log Po/w : 4.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.68
Solubility : 0.00765 mg/ml ; 0.0000211 mol/l
Class : Moderately soluble
Log S (Ali) : -4.63
Solubility : 0.00849 mg/ml ; 0.0000234 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.66
Solubility : 0.000792 mg/ml ; 0.00000219 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.34

Safety of [ 153587-01-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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