Home Cart 0 Sign in  

[ CAS No. 2097381-85-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2097381-85-4
Chemical Structure| 2097381-85-4
Structure of 2097381-85-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 2097381-85-4 ]

Related Doc. of [ 2097381-85-4 ]

Alternatived Products of [ 2097381-85-4 ]

Product Details of [ 2097381-85-4 ]

CAS No. :2097381-85-4 MDL No. :MFCD30742947
Formula : C27H33N5O4S Boiling Point : -
Linear Structure Formula :- InChI Key :NDVQUNZCNAMROD-RZUBCFFCSA-N
M.W : 523.65 Pubchem ID :122199236
Synonyms :

Calculated chemistry of [ 2097381-85-4 ]

Physicochemical Properties

Num. heavy atoms : 37
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.52
Num. rotatable bonds : 11
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 143.57
TPSA : 163.66 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.2
Log Po/w (XLOGP3) : 2.54
Log Po/w (WLOGP) : 1.94
Log Po/w (MLOGP) : 0.16
Log Po/w (SILICOS-IT) : 4.21
Consensus Log Po/w : 2.41

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.18
Solubility : 0.0345 mg/ml ; 0.0000659 mol/l
Class : Moderately soluble
Log S (Ali) : -5.62
Solubility : 0.00125 mg/ml ; 0.00000238 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.92
Solubility : 0.00063 mg/ml ; 0.0000012 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.77

Safety of [ 2097381-85-4 ]

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