Chemoinformaics analysis of (2S,3S,6R)-6-(11-HYDROXYDODECYL)-2-METHYLPIPERIDIN-3-OL


Molecular Weight 299.499 nRot 11
Heavy Atom Molecular Weight 262.203 nRig 6
Exact Molecular Weight 299.282 nRing 1
Solubility: LogS -2.679 nHRing 1
Solubility: LogP 3.525 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 58 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 37 No. of Saturated Hetero Cycles 1
No. of Carbon atom 18 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 3 APOL 57.4353
nHD 3 BPOL 37.6887
QED 0.509
Synth 3.653
Natural Product Likeliness 2.17
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.734
HIA 0.226
CACO-2 -4.883
MDCK 0.0000327
BBB 0.079
PPB 0.743436
VDSS 1.226
FU 0.200789
CYP1A2-inh 0.194
CYP1A2-sub 0.795
CYP2c19-inh 0.232
CYP2c19-sub 0.139
CYP2c9-inh 0.058
CYP2c9-sub 0.542
CYP2d6-inh 0.8
CYP2d6-sub 0.859
CYP3a4-inh 0.046
CYP3a4-sub 0.132
CL 6.348
T12 0.233
hERG 0.088
Ames 0.014
ROA 0.054
SkinSen 0.873
Carcinogencity 0.039
EI 0.015
Respiratory 0.927
NR-Aromatase 0.015
Antiviral Yes
Prediction 0.583049