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[ CAS No. 1011440-46-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1011440-46-2
Chemical Structure| 1011440-46-2
Structure of 1011440-46-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1011440-46-2 ]

CAS No. :1011440-46-2 MDL No. :MFCD10556315
Formula : C24H27N3O2S Boiling Point : -
Linear Structure Formula :- InChI Key :YXVSHQBEMJQNCX-UHFFFAOYSA-N
M.W : 421.56 Pubchem ID :24242759
Synonyms :
Chemical Name :2-((5-((4-Ethylphenoxy)methyl)-4-(1-phenylethyl)-4H-1,2,4-triazol-3-yl)thio)cyclopentanone

Calculated chemistry of [ 1011440-46-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 17
Fraction Csp3 : 0.38
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 120.36
TPSA : 82.31 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.84
Log Po/w (XLOGP3) : 4.86
Log Po/w (WLOGP) : 5.09
Log Po/w (MLOGP) : 3.66
Log Po/w (SILICOS-IT) : 5.04
Consensus Log Po/w : 4.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.41
Solubility : 0.00165 mg/ml ; 0.00000392 mol/l
Class : Moderately soluble
Log S (Ali) : -6.32
Solubility : 0.0002 mg/ml ; 0.000000475 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.5
Solubility : 0.0000132 mg/ml ; 0.0000000313 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.37

Safety of [ 1011440-46-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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