Alternatived Products of [ 1401966-69-5 ]
Product Details of [ 1401966-69-5 ]
CAS No. : 1401966-69-5
MDL No. : MFCD28411435
Formula :
C23 H28 N2 O2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : LRULVYSBRWUVGR-FCHUYYIVSA-N
M.W :
364.48
Pubchem ID : 66571643
Synonyms :
Chemical Name : 4-((4-((((1R,2S)-2-Phenylcyclopropyl)amino)methyl)piperidin-1-yl)methyl)benzoic acid
Calculated chemistry of [ 1401966-69-5 ]
Physicochemical Properties
Num. heavy atoms :
27
Num. arom. heavy atoms :
12
Fraction Csp3 :
0.43
Num. rotatable bonds :
7
Num. H-bond acceptors :
4.0
Num. H-bond donors :
2.0
Molar Refractivity :
111.5
TPSA :
52.57 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
Yes
P-gp substrate :
Yes
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
Yes
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-7.62 cm/s
Lipophilicity
Log Po/w (iLOGP) :
3.53
Log Po/w (XLOGP3) :
1.27
Log Po/w (WLOGP) :
3.21
Log Po/w (MLOGP) :
3.39
Log Po/w (SILICOS-IT) :
3.6
Consensus Log Po/w :
3.0
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-2.77
Solubility :
0.624 mg/ml ; 0.00171 mol/l
Class :
Soluble
Log S (Ali) :
-1.97
Solubility :
3.88 mg/ml ; 0.0106 mol/l
Class :
Very soluble
Log S (SILICOS-IT) :
-5.96
Solubility :
0.000398 mg/ml ; 0.00000109 mol/l
Class :
Moderately soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
3.28
Safety of [ 1401966-69-5 ]