Chemoinformaics analysis of CAMPESTERYL-FERULATE


Molecular Weight 576.862 nRot 9
Heavy Atom Molecular Weight 520.414 nRig 28
Exact Molecular Weight 576.418 nRing 5
Solubility: LogS -7.089 nHRing 0
Solubility: LogP 8.428 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 98 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 42 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 0
No. of Carbon atom 38 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 104.008
nHD 1 BPOL 60.5196
QED 0.181
Synth 4.592
Natural Product Likeliness 2.098
NR-PPAR-gamma 0.848
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.999
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.842
MDCK 0.0000169
BBB 0.237
PPB 1.00364
VDSS 4.179
FU 0.0144206
CYP1A2-inh 0.033
CYP1A2-sub 0.594
CYP2c19-inh 0.135
CYP2c19-sub 0.952
CYP2c9-inh 0.074
CYP2c9-sub 0.928
CYP2d6-inh 0.023
CYP2d6-sub 0.901
CYP3a4-inh 0.231
CYP3a4-sub 0.71
CL 11.114
T12 0.018
hERG 0.562
Ames 0.023
ROA 0.038
SkinSen 0.677
Carcinogencity 0.053
EI 0.007
Respiratory 0.868
NR-Aromatase 0.516
Antiviral Yes
Prediction 0.691619