Chemoinformaics analysis of (Z)-Nuciferol acetate


Molecular Weight 260.377 nRot 6
Heavy Atom Molecular Weight 236.185 nRig 8
Exact Molecular Weight 260.178 nRing 1
Solubility: LogS -4.339 nHRing 0
Solubility: LogP 4.204 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 45.997
nHD 0 BPOL 26.681
QED 0.56
Synth 2.685
Natural Product Likeliness 1.067
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.834
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.565
MDCK 0.0000199
BBB 0.922
PPB 0.954311
VDSS 2.81
FU 0.067586
CYP1A2-inh 0.927
CYP1A2-sub 0.732
CYP2c19-inh 0.858
CYP2c19-sub 0.762
CYP2c9-inh 0.744
CYP2c9-sub 0.671
CYP2d6-inh 0.553
CYP2d6-sub 0.853
CYP3a4-inh 0.661
CYP3a4-sub 0.659
CL 4.774
T12 0.759
hERG 0.075
Ames 0.056
ROA 0.033
SkinSen 0.823
Carcinogencity 0.525
EI 0.914
Respiratory 0.031
NR-Aromatase 0.006
Antiviral Yes
Prediction 0.797183