Chemoinformaics analysis of EPISTEPHAMIERSINE


Molecular Weight 389.448 nRot 4
Heavy Atom Molecular Weight 362.232 nRig 23
Exact Molecular Weight 389.184 nRing 5
Solubility: LogS -2.798 nHRing 2
Solubility: LogP 1.577 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 2
Atoms Count 55 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 28 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 27 No. of Saturated Hetero Cycles 2
No. of Carbon atom 21 No. of Saturated Rings 3
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 7 APOL 58.9854
nHD 0 BPOL 38.3446
QED 0.778
Synth 5.98
Natural Product Likeliness 2.642
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.018
Pgp-sub 0.172
HIA 0.019
CACO-2 -4.935
MDCK 0.0000288
BBB 0.995
PPB 0.382726
VDSS 1.458
FU 0.471272
CYP1A2-inh 0.013
CYP1A2-sub 0.983
CYP2c19-inh 0.022
CYP2c19-sub 0.972
CYP2c9-inh 0.018
CYP2c9-sub 0.177
CYP2d6-inh 0.005
CYP2d6-sub 0.823
CYP3a4-inh 0.055
CYP3a4-sub 0.952
CL 8.888
T12 0.194
hERG 0.144
Ames 0.744
ROA 0.955
SkinSen 0.132
Carcinogencity 0.883
EI 0.011
Respiratory 0.904
NR-Aromatase 0.857
Antiviral Yes
Prediction 0.526688