Alternatived Products of [ 6989-21-5 ]
Product Details of [ 6989-21-5 ]
CAS No. : 6989-21-5
MDL No. : MFCD00210477
Formula :
C15 H20 O
Boiling Point :
-
Linear Structure Formula : -
InChI Key : TYPSVDGIQAOBAD-DZGCQCFKSA-N
M.W :
216.32
Pubchem ID : 3080635
Synonyms :
Atractylon
Calculated chemistry of [ 6989-21-5 ]
Physicochemical Properties
Num. heavy atoms :
16
Num. arom. heavy atoms :
5
Fraction Csp3 :
0.6
Num. rotatable bonds :
0
Num. H-bond acceptors :
1.0
Num. H-bond donors :
0.0
Molar Refractivity :
67.1
TPSA :
13.14 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
Yes
P-gp substrate :
No
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
Yes
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-4.8 cm/s
Lipophilicity
Log Po/w (iLOGP) :
3.02
Log Po/w (XLOGP3) :
3.97
Log Po/w (WLOGP) :
4.05
Log Po/w (MLOGP) :
3.42
Log Po/w (SILICOS-IT) :
4.58
Consensus Log Po/w :
3.81
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
1.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-3.91
Solubility :
0.0264 mg/ml ; 0.000122 mol/l
Class :
Soluble
Log S (Ali) :
-3.95
Solubility :
0.0245 mg/ml ; 0.000113 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-4.75
Solubility :
0.0038 mg/ml ; 0.0000176 mol/l
Class :
Moderately soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
1.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
3.98
Application In Synthesis of [ 6989-21-5 ]
* 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 [ 6989-21-5 ]
1
Shizukafuranol
[ No CAS ]
[ 6989-21-5 ]
(R)-3,5,8a-Trimethyl-4,6,7,8,8a,9-hexahydro-naphtho[2,3-b]furan
[ No CAS ]
isoatractylon
[ No CAS ]
3
[ 6902-91-6 ]
[ 6989-21-5 ]
4
[ 54707-47-0 ]
[ 6989-21-5 ]
5
(4aS,8R,8aR)-8-iodo-3,8a-dimethyl-5-methylene-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan
[ No CAS ]
[ 6989-21-5 ]