Chemoinformaics analysis of OCTACOSYL-FERULATE


Molecular Weight 586.942 nRot 30
Heavy Atom Molecular Weight 520.414 nRig 8
Exact Molecular Weight 586.496 nRing 1
Solubility: LogS -7.579 nHRing 0
Solubility: LogP 13.349 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 108 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 0
No. of Hydrogen atom 66 No. of Saturated Hetero Cycles 0
No. of Carbon atom 38 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 110.676
nHD 1 BPOL 70.5517
QED 0.055
Synth 2.534
Natural Product Likeliness 0.362
NR-PPAR-gamma 0.479
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.161
HIA 0.003
CACO-2 -5.425
MDCK 0.00000368
BBB 0.002
PPB 1.03753
VDSS 6.806
FU 0.00495369
CYP1A2-inh 0.034
CYP1A2-sub 0.131
CYP2c19-inh 0.127
CYP2c19-sub 0.048
CYP2c9-inh 0.023
CYP2c9-sub 0.991
CYP2d6-inh 0.144
CYP2d6-sub 0.127
CYP3a4-inh 0.16
CYP3a4-sub 0.023
CL 4.679
T12 0.04
hERG 0.946
Ames 0.014
ROA 0.012
SkinSen 0.991
Carcinogencity 0.024
EI 0.909
Respiratory 0.493
NR-Aromatase 0.164
Antiviral No
Prediction 0.644765