Alternatived Products of [ 78787-83-4 ]
Product Details of [ 78787-83-4 ]
CAS No. : 78787-83-4
MDL No. : MFCD18450124
Formula :
C15 H15 N
Boiling Point :
-
Linear Structure Formula : -
InChI Key : DKMJSUBUAMUZAJ-UHFFFAOYSA-N
M.W :
209.29
Pubchem ID : 610658
Synonyms :
Calculated chemistry of [ 78787-83-4 ]
Physicochemical Properties
Num. heavy atoms :
16
Num. arom. heavy atoms :
13
Fraction Csp3 :
0.2
Num. rotatable bonds :
0
Num. H-bond acceptors :
0.0
Num. H-bond donors :
1.0
Molar Refractivity :
70.7
TPSA :
15.79 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
Yes
P-gp substrate :
Yes
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-4.4 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.58
Log Po/w (XLOGP3) :
4.48
Log Po/w (WLOGP) :
4.25
Log Po/w (MLOGP) :
3.62
Log Po/w (SILICOS-IT) :
5.02
Consensus Log Po/w :
3.99
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
1.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-4.56
Solubility :
0.00575 mg/ml ; 0.0000275 mol/l
Class :
Moderately soluble
Log S (Ali) :
-4.53
Solubility :
0.00615 mg/ml ; 0.0000294 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-6.13
Solubility :
0.000156 mg/ml ; 0.000000746 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
1.56