Alternatived Products of [ 102698-62-4 ]
Product Details of [ 102698-62-4 ]
CAS No. : 102698-62-4
MDL No. : MFCD30607305
Formula :
C13 H16 INO2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : KRVXRNGJVZIXHS-UHFFFAOYSA-N
M.W : 345.18
Pubchem ID : 11791774
Synonyms :
Calculated chemistry of [ 102698-62-4 ]
Physicochemical Properties
Num. heavy atoms :
17
Num. arom. heavy atoms :
6
Fraction Csp3 :
0.46
Num. rotatable bonds :
3
Num. H-bond acceptors :
3.0
Num. H-bond donors :
0.0
Molar Refractivity :
79.17
TPSA :
29.54 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
Yes
P-gp substrate :
No
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
Yes
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-6.26 cm/s
Lipophilicity
Log Po/w (iLOGP) :
3.18
Log Po/w (XLOGP3) :
3.02
Log Po/w (WLOGP) :
2.16
Log Po/w (MLOGP) :
2.91
Log Po/w (SILICOS-IT) :
2.95
Consensus Log Po/w :
2.85
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-3.95
Solubility :
0.0391 mg/ml ; 0.000113 mol/l
Class :
Soluble
Log S (Ali) :
-3.31
Solubility :
0.171 mg/ml ; 0.000495 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-3.88
Solubility :
0.0454 mg/ml ; 0.000132 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
1.0 alert
Leadlikeness :
0.0
Synthetic accessibility :
2.2
Safety of [ 102698-62-4 ]
Application In Synthesis of [ 102698-62-4 ]
* 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 [ 102698-62-4 ]
1
[ 106-52-5 ]
[ 1711-02-0 ]
[ 102698-62-4 ]
Yield Reaction Conditions Operation in experiment
68.1%
With triethylamine In benzene for 48h; Ambient temperature;
With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 16h; Inert atmosphere;
Reference:
[1]Singh, Satendra; Basmadjian, Garo P.; Avor, Kwasi S.; Pouw, Buddy; Seale, Thomas W.
[Journal of Medicinal Chemistry, 1997, vol. 40, # 16, p. 2474 - 2481]
[2]Macdonald, Ian R.; Jollymore, Courtney T.; Reid, G. Andrew; Pottie, Ian R.; Martin, Earl; Darvesh, Sultan
[Journal of Enzyme Inhibition and Medicinal Chemistry, 2013, vol. 28, # 3, p. 447 - 455]
2
[ 1445-73-4 ]
[ 102698-62-4 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1: 69.3 percent / NaBH4 / propan-2-ol / 24 h / -4 °C
2: 68.1 percent / Et3 N / benzene / 48 h / Ambient temperature
Yield Reaction Conditions Operation in experiment
With Butyrylcholinesterase In water; acetonitrile at 23℃; for 0.5h; Enzymatic reaction;