Alternatived Products of [ 1338545-07-5 ]
Product Details of [ 1338545-07-5 ]
CAS No. : 1338545-07-5
MDL No. : MFCD28386220
Formula :
C23 H25 ClN2 O2 S
Boiling Point :
-
Linear Structure Formula : -
InChI Key : YHPWOYBWUWSJDW-UQKRIMTDSA-N
M.W :
428.97
Pubchem ID : 89675898
Synonyms :
OTS-964;OTS964 (hydrochloride);OTS964 hydrochloride
Calculated chemistry of [ 1338545-07-5 ]
Physicochemical Properties
Num. heavy atoms :
29
Num. arom. heavy atoms :
19
Fraction Csp3 :
0.26
Num. rotatable bonds :
4
Num. H-bond acceptors :
3.0
Num. H-bond donors :
2.0
Molar Refractivity :
126.43
TPSA :
84.57 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
No
P-gp substrate :
Yes
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
Yes
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
Yes
Log Kp (skin permeation) :
-4.98 cm/s
Lipophilicity
Log Po/w (iLOGP) :
0.0
Log Po/w (XLOGP3) :
5.54
Log Po/w (WLOGP) :
5.89
Log Po/w (MLOGP) :
3.8
Log Po/w (SILICOS-IT) :
6.43
Consensus Log Po/w :
4.33
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
1.0
Muegge :
1.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-6.21
Solubility :
0.000264 mg/ml ; 0.000000616 mol/l
Class :
Poorly soluble
Log S (Ali) :
-7.08
Solubility :
0.000036 mg/ml ; 0.0000000839 mol/l
Class :
Poorly soluble
Log S (SILICOS-IT) :
-7.76
Solubility :
0.00000742 mg/ml ; 0.0000000173 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
3.66
Safety of [ 1338545-07-5 ]
Application In Synthesis of [ 1338545-07-5 ]
* 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 [ 1338545-07-5 ]
Yield Reaction Conditions Operation in experiment
34%