Alternatived Products of [ 1800490-20-3 ]
Product Details of [ 1800490-20-3 ]
CAS No. : 1800490-20-3
MDL No. :
Formula :
C42 H57 N3
Boiling Point :
-
Linear Structure Formula : -
InChI Key : YTOJQINCVIPMHO-UHFFFAOYSA-N
M.W :
603.92
Pubchem ID : 122376275
Synonyms :
Calculated chemistry of [ 1800490-20-3 ]
Physicochemical Properties
Num. heavy atoms :
45
Num. arom. heavy atoms :
24
Fraction Csp3 :
0.43
Num. rotatable bonds :
9
Num. H-bond acceptors :
0.0
Num. H-bond donors :
3.0
Molar Refractivity :
203.44
TPSA :
78.06 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 :
No
Log Kp (skin permeation) :
-1.8 cm/s
Lipophilicity
Log Po/w (iLOGP) :
6.03
Log Po/w (XLOGP3) :
11.52
Log Po/w (WLOGP) :
12.2
Log Po/w (MLOGP) :
7.54
Log Po/w (SILICOS-IT) :
11.56
Consensus Log Po/w :
9.77
Druglikeness
Lipinski :
2.0
Ghose :
None
Veber :
0.0
Egan :
1.0
Muegge :
2.0
Bioavailability Score :
0.17
Water Solubility
Log S (ESOL) :
-10.64
Solubility :
0.0000000138 mg/ml ; 0.0 mol/l
Class :
Insoluble
Log S (Ali) :
-13.14
Solubility :
0.0 mg/ml ; 0.0 mol/l
Class :
Insoluble
Log S (SILICOS-IT) :
-13.5
Solubility :
0.0 mg/ml ; 0.0 mol/l
Class :
Insoluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
1.0 alert
Leadlikeness :
3.0
Synthetic accessibility :
4.36
Safety of [ 1800490-20-3 ]
Application In Synthesis of [ 1800490-20-3 ]
* 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 [ 1800490-20-3 ]
1
[ 1800490-25-8 ]
[ 1800490-20-3 ]
Yield Reaction Conditions Operation in experiment
27%
Stage #1: C81 H81 N3 With hydrogenchloride In tetrahydrofuran; water at 60℃; for 3h;
Stage #2: With potassium hydroxide In diethyl ether; water at 20℃; for 1h;