Alternatived Products of [ 389130-06-7 ]
Product Details of [ 389130-06-7 ]
CAS No. : 389130-06-7
MDL No. : MFCD04117692
Formula :
C22 H26 NO2 P
Boiling Point :
-
Linear Structure Formula : -
InChI Key : OIZQADYWBXZQKE-UHFFFAOYSA-N
M.W :
367.42
Pubchem ID : 11474084
Synonyms :
Calculated chemistry of [ 389130-06-7 ]
Physicochemical Properties
Num. heavy atoms :
26
Num. arom. heavy atoms :
15
Fraction Csp3 :
0.45
Num. rotatable bonds :
1
Num. H-bond acceptors :
2.0
Num. H-bond donors :
0.0
Molar Refractivity :
111.13
TPSA :
29.52 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
No
P-gp substrate :
Yes
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
Yes
CYP2D6 inhibitor :
Yes
CYP3A4 inhibitor :
Yes
Log Kp (skin permeation) :
-4.03 cm/s
Lipophilicity
Log Po/w (iLOGP) :
4.11
Log Po/w (XLOGP3) :
6.35
Log Po/w (WLOGP) :
6.25
Log Po/w (MLOGP) :
4.18
Log Po/w (SILICOS-IT) :
5.03
Consensus Log Po/w :
5.18
Druglikeness
Lipinski :
1.0
Ghose :
None
Veber :
0.0
Egan :
1.0
Muegge :
1.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-6.48
Solubility :
0.000122 mg/ml ; 0.000000332 mol/l
Class :
Poorly soluble
Log S (Ali) :
-6.76
Solubility :
0.0000638 mg/ml ; 0.000000174 mol/l
Class :
Poorly soluble
Log S (SILICOS-IT) :
-7.41
Solubility :
0.0000145 mg/ml ; 0.0000000394 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
4.11
Safety of [ 389130-06-7 ]
Application In Synthesis of [ 389130-06-7 ]
* 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 [ 389130-06-7 ]
1
[ 124-40-3 ]
(11bR)-4-chloro-8,9,10,11,12,13,14,15-octahydrodinaphtho[2,1-d:1',2'-f]-[1,3,2]dioxaphosphepine
[ No CAS ]
[ 389130-06-7 ]
Yield Reaction Conditions Operation in experiment
With base In tetrahydrofuran Combinatorial reaction / High throughput screening (HTS);
Reference:
[1]Sole, Cristina; Bonet, Amadeu; De Vries, Andre H. M.; De Vries, Johannes G.; Lefort, Laurent; Gulyas, Henrik; Fernandez, Elena
[Organometallics, 2012, vol. 31, # 22, p. 7855 - 7861]