Alternatived Products of [ 84573-16-0 ]
Product Details of [ 84573-16-0 ]
CAS No. : 84573-16-0
MDL No. : MFCD08702699
Formula :
C29 H31 NO7
Boiling Point :
-
Linear Structure Formula : -
InChI Key : -
M.W :
505.56
Pubchem ID : -
Synonyms :
Roc-A;NSC 326408;Rocaglamide A
Calculated chemistry of [ 84573-16-0 ]
Physicochemical Properties
Num. heavy atoms :
37
Num. arom. heavy atoms :
18
Fraction Csp3 :
0.34
Num. rotatable bonds :
7
Num. H-bond acceptors :
7.0
Num. H-bond donors :
2.0
Molar Refractivity :
136.15
TPSA :
97.69 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) :
-7.37 cm/s
Lipophilicity
Log Po/w (iLOGP) :
3.66
Log Po/w (XLOGP3) :
2.83
Log Po/w (WLOGP) :
2.83
Log Po/w (MLOGP) :
1.55
Log Po/w (SILICOS-IT) :
3.42
Consensus Log Po/w :
2.86
Druglikeness
Lipinski :
1.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-4.66
Solubility :
0.0112 mg/ml ; 0.0000221 mol/l
Class :
Moderately soluble
Log S (Ali) :
-4.54
Solubility :
0.0146 mg/ml ; 0.0000289 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-6.95
Solubility :
0.0000571 mg/ml ; 0.000000113 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
5.22
Application In Synthesis of [ 84573-16-0 ]
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Downstream synthetic route of [ 84573-16-0 ]
1
[ 52189-63-6 ]
[ 84573-16-0 ]