Chemoinformaics analysis of 3-EPI-PERIPLOGENIN


Molecular Weight 390.52 nRot 1
Heavy Atom Molecular Weight 356.248 nRig 25
Exact Molecular Weight 390.241 nRing 5
Solubility: LogS -3.782 nHRing 1
Solubility: LogP 2.496 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 62 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 28 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 65.091
nHD 3 BPOL 36.713
QED 0.587
Synth 4.839
Natural Product Likeliness 2.404
NR-PPAR-gamma 0.385
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.011
Pgp-sub 0.077
HIA 0.462
CACO-2 -5.14
MDCK 0.0000205
BBB 0.886
PPB 0.95657
VDSS 1.308
FU 0.0452157
CYP1A2-inh 0.018
CYP1A2-sub 0.878
CYP2c19-inh 0.02
CYP2c19-sub 0.597
CYP2c9-inh 0.128
CYP2c9-sub 0.642
CYP2d6-inh 0.01
CYP2d6-sub 0.459
CYP3a4-inh 0.182
CYP3a4-sub 0.3
CL 18.137
T12 0.096
hERG 0.083
Ames 0.024
ROA 0.985
SkinSen 0.357
Carcinogencity 0.415
EI 0.009
Respiratory 0.896
NR-Aromatase 0.811
Antiviral Yes
Prediction 0.656785