Alternatived Products of [ 111011-76-8 ]
Product Details of [ 111011-76-8 ]
CAS No. : | 111011-76-8 |
MDL No. : | MFCD00875717 |
Formula : |
C36H45ClN3O8P
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | IKBJGZQVVVXCEQ-UHFFFAOYSA-N |
M.W : |
714.18
|
Pubchem ID : | 163838 |
Synonyms : |
NZ-105 hydrochloride monoethanolate;Efonidipine hydrochloride monoethanolate
|
Chemical Name : | 2-(Benzyl(phenyl)amino)ethyl 5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate ethanol hydrochloride |
Calculated chemistry of [ 111011-76-8 ]
Physicochemical Properties
Num. heavy atoms : |
49 |
Num. arom. heavy atoms : |
18 |
Fraction Csp3 : |
0.36 |
Num. rotatable bonds : |
11 |
Num. H-bond acceptors : |
8.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
199.0 |
TPSA : |
152.96 Ų |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-5.96 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
6.62 |
Log Po/w (WLOGP) : |
7.57 |
Log Po/w (MLOGP) : |
2.81 |
Log Po/w (SILICOS-IT) : |
3.35 |
Consensus Log Po/w : |
4.07 |
Druglikeness
Lipinski : |
2.0 |
Ghose : |
None |
Veber : |
2.0 |
Egan : |
2.0 |
Muegge : |
3.0 |
Bioavailability Score : |
0.17 |
Water Solubility
Log S (ESOL) : |
-7.98 |
Solubility : |
0.0000074 mg/ml ; 0.0000000104 mol/l |
Class : |
Poorly soluble |
Log S (Ali) : |
-9.63 |
Solubility : |
0.000000166 mg/ml ; 0.0000000002 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-9.72 |
Solubility : |
0.000000136 mg/ml ; 0.0000000002 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
3.0 alert |
Leadlikeness : |
3.0 |
Synthetic accessibility : |
6.3 |
Safety of [ 111011-76-8 ]