Chemoinformaics analysis of N-(p-Hydroxyphenethyl)actinidine


Molecular Weight 268.38 nRot 3
Heavy Atom Molecular Weight 246.204 nRig 16
Exact Molecular Weight 268.17 nRing 3
Solubility: LogS -3.627 nHRing 1
Solubility: LogP 4.11 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 1 No. of Arom Bond 12
nHA 1 APOL 46.6314
nHD 1 BPOL 23.7806
QED 0.849
Synth 3.302
Natural Product Likeliness 1.251
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.046
Pgp-sub 0.999
HIA 0.023
CACO-2 -4.903
MDCK 0.0000233
BBB 0.892
PPB 0.805122
VDSS 2.515
FU 0.19694
CYP1A2-inh 0.072
CYP1A2-sub 0.923
CYP2c19-inh 0.033
CYP2c19-sub 0.134
CYP2c9-inh 0.006
CYP2c9-sub 0.076
CYP2d6-inh 0.89
CYP2d6-sub 0.869
CYP3a4-inh 0.002
CYP3a4-sub 0.731
CL 12.108
T12 0.843
hERG 0.662
Ames 0.013
ROA 0.197
SkinSen 0.894
Carcinogencity 0.382
EI 0.049
Respiratory 0.941
NR-Aromatase 0.905
Antiviral Yes
Prediction 0.60253