Chemoinformaics analysis of  24-(R)-Ethyl-Lophenol


Molecular Weight 428.745 nRot 6
Heavy Atom Molecular Weight 376.329 nRig 20
Exact Molecular Weight 428.402 nRing 4
Solubility: LogS -7.195 nHRing 0
Solubility: LogP 7.732 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 83 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 85.5752
nHD 1 BPOL 52.1668
QED 0.422
Synth 4.68
Natural Product Likeliness 2.842
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.112
Pgp-sub 0
HIA 0.006
CACO-2 -4.726
MDCK 0.0000055
BBB 0.926
PPB 0.992253
VDSS 1.977
FU 0.01127
CYP1A2-inh 0.044
CYP1A2-sub 0.505
CYP2c19-inh 0.066
CYP2c19-sub 0.944
CYP2c9-inh 0.088
CYP2c9-sub 0.337
CYP2d6-inh 0.003
CYP2d6-sub 0.587
CYP3a4-inh 0.189
CYP3a4-sub 0.706
CL 16.859
T12 0.007
hERG 0.019
Ames 0.025
ROA 0.131
SkinSen 0.024
Carcinogencity 0.02
EI 0.009
Respiratory 0.666
NR-Aromatase 0.005
Antiviral No
Prediction 0.69406