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[ CAS No. 60628-96-8 ] {[proInfo.proName]}

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Chemical Structure| 60628-96-8
Chemical Structure| 60628-96-8
Structure of 60628-96-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 60628-96-8 ]

CAS No. :60628-96-8 MDL No. :MFCD00865567
Formula : C22H18N2 Boiling Point : -
Linear Structure Formula :CH(C6H5)(C6H4C6H5)(N2C3H3) InChI Key :OCAPBUJLXMYKEJ-UHFFFAOYSA-N
M.W : 310.39 Pubchem ID :2378
Synonyms :
Bay H-4502;(±)-Bifonazole;Moldina;Canesten brand of bifonazole;Bifon;Bifomyk;Bifokey;Trifonazole;Bifonazol;Amycor;Mycospor
Chemical Name :1-([1,1'-Biphenyl]-4-yl(phenyl)methyl)-1H-imidazole

Calculated chemistry of [ 60628-96-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 23
Fraction Csp3 : 0.05
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 97.9
TPSA : 17.82 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.12
Log Po/w (XLOGP3) : 4.77
Log Po/w (WLOGP) : 5.19
Log Po/w (MLOGP) : 3.9
Log Po/w (SILICOS-IT) : 4.64
Consensus Log Po/w : 4.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.21
Solubility : 0.00189 mg/ml ; 0.0000061 mol/l
Class : Moderately soluble
Log S (Ali) : -4.88
Solubility : 0.00414 mg/ml ; 0.0000133 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.99
Solubility : 0.00000315 mg/ml ; 0.0000000102 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.63

Safety of [ 60628-96-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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