Alternatived Products of [ 1675201-83-8 ]
Product Details of [ 1675201-83-8 ]
CAS No. : | 1675201-83-8 |
MDL No. : | MFCD28978741 |
Formula : |
C29H33NO5
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | ZBOYJODMIAUJHH-SANMLTNESA-N |
M.W : |
475.58
|
Pubchem ID : | 91663303 |
Synonyms : |
Programmed Cell Death 1/Programmed Cell Death-Ligand 1 Inhibitor 1;PD-1/PD-L1 inhibitor 1;PD1-PDL1-IN1;PD1-PDL1 inhibitor 1
|
Chemical Name : | (S)-1-(2,6-Dimethoxy-4-((2-methyl-[1,1'-biphenyl]-3-yl)methoxy)benzyl)piperidine-2-carboxylic acid |
Calculated chemistry of [ 1675201-83-8 ]
Physicochemical Properties
Num. heavy atoms : |
35 |
Num. arom. heavy atoms : |
18 |
Fraction Csp3 : |
0.34 |
Num. rotatable bonds : |
9 |
Num. H-bond acceptors : |
6.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
141.08 |
TPSA : |
68.23 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-6.82 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
4.34 |
Log Po/w (XLOGP3) : |
3.35 |
Log Po/w (WLOGP) : |
5.01 |
Log Po/w (MLOGP) : |
3.28 |
Log Po/w (SILICOS-IT) : |
5.61 |
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) : |
-4.69 |
Solubility : |
0.00981 mg/ml ; 0.0000206 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-4.46 |
Solubility : |
0.0165 mg/ml ; 0.0000346 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-8.34 |
Solubility : |
0.00000217 mg/ml ; 0.0000000046 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
3.91 |
Safety of [ 1675201-83-8 ]