Chemoinformaics analysis of HEXADECYL-FERULATE


Molecular Weight 418.618 nRot 18
Heavy Atom Molecular Weight 376.282 nRig 8
Exact Molecular Weight 418.308 nRing 1
Solubility: LogS -6.611 nHRing 0
Solubility: LogP 8.594 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 72 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 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 74.6333
nHD 1 BPOL 46.4747
QED 0.153
Synth 2.193
Natural Product Likeliness 0.506
NR-PPAR-gamma 0.916
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.959
Pgp-sub 0.281
HIA 0.003
CACO-2 -5.03
MDCK 0.0000177
BBB 0.036
PPB 0.995355
VDSS 5.465
FU 0.0106134
CYP1A2-inh 0.218
CYP1A2-sub 0.201
CYP2c19-inh 0.465
CYP2c19-sub 0.073
CYP2c9-inh 0.133
CYP2c9-sub 0.978
CYP2d6-inh 0.608
CYP2d6-sub 0.613
CYP3a4-inh 0.357
CYP3a4-sub 0.097
CL 5.982
T12 0.284
hERG 0.9
Ames 0.014
ROA 0.034
SkinSen 0.978
Carcinogencity 0.065
EI 0.883
Respiratory 0.855
NR-Aromatase 0.508
Antiviral No
Prediction 0.537809