Home Cart 0 Sign in  

[ CAS No. 1380672-07-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1380672-07-0
Chemical Structure| 1380672-07-0
Structure of 1380672-07-0 * Storage: {[proInfo.prStorage]}

Please Login or Create an Account to: See VIP prices and availability

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

Quality Control of [ 1380672-07-0 ]

Related Doc. of [ 1380672-07-0 ]

Alternatived Products of [ 1380672-07-0 ]
Product Citations

Product Details of [ 1380672-07-0 ]

CAS No. :1380672-07-0 MDL No. :MFCD28167833
Formula : C25H16ClN7O3S Boiling Point : No data available
Linear Structure Formula :- InChI Key :HIWVLHPKZNBSBE-OUKQBFOZSA-N
M.W : 529.96 Pubchem ID :67960134
Synonyms :
Chemical Name :(E)-4-(5-(2-(4-(2-Chlorophenyl)-5-(5-(methylsulfonyl)pyridin-2-yl)-4H-1,2,4-triazol-3-yl)vinyl)-1,3,4-oxadiazol-2-yl)benzonitrile

Calculated chemistry of [ 1380672-07-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 37
Num. arom. heavy atoms : 28
Fraction Csp3 : 0.04
Num. rotatable bonds : 6
Num. H-bond acceptors : 9.0
Num. H-bond donors : 0.0
Molar Refractivity : 136.07
TPSA : 148.83 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.73
Log Po/w (XLOGP3) : 3.13
Log Po/w (WLOGP) : 5.34
Log Po/w (MLOGP) : 2.38
Log Po/w (SILICOS-IT) : 3.79
Consensus Log Po/w : 3.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.26
Solubility : 0.0029 mg/ml ; 0.00000547 mol/l
Class : Moderately soluble
Log S (Ali) : -5.92
Solubility : 0.00063 mg/ml ; 0.00000119 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -9.09
Solubility : 0.000000428 mg/ml ; 0.0000000008 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.13

Safety of [ 1380672-07-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
Recommend Products
Same Skeleton Products
Historical Records
; ;