Chemoinformaics analysis of Triterpenoid


Molecular Weight 552.774 nRot 4
Heavy Atom Molecular Weight 504.39 nRig 29
Exact Molecular Weight 552.312 nRing 5
Solubility: LogS -2.673 nHRing 0
Solubility: LogP 3.714 No. of Aliphatic Rings 5
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 86 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 5 APOL 90.6201
nHD 3 BPOL 57.4139
QED 0.287
Synth 4.954
Natural Product Likeliness 3.129
NR-PPAR-gamma 0.966
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.013
Pgp-sub 0
HIA 0.781
CACO-2 -5.384
MDCK 0.0000185
BBB 0.17
PPB 0.98447
VDSS 0.971
FU 0.0337114
CYP1A2-inh 0.001
CYP1A2-sub 0.771
CYP2c19-inh 0.005
CYP2c19-sub 0.898
CYP2c9-inh 0.074
CYP2c9-sub 0.55
CYP2d6-inh 0.004
CYP2d6-sub 0.133
CYP3a4-inh 0.04
CYP3a4-sub 0.038
CL 1.114
T12 0.021
hERG 0.003
Ames 0.034
ROA 0.123
SkinSen 0.015
Carcinogencity 0.583
EI 0.141
Respiratory 0.984
NR-Aromatase 0.476
Antiviral Yes
Prediction 0.587733