Chemoinformaics analysis of 25-Methoxylanosta-8,23-diene-3beta-ol acetate


Molecular Weight 498.792 nRot 6
Heavy Atom Molecular Weight 444.36 nRig 22
Exact Molecular Weight 498.407 nRing 4
Solubility: LogS -6.445 nHRing 0
Solubility: LogP 7.148 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 90 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 36 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 0
No. of Carbon atom 33 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 93.5228
nHD 0 BPOL 58.5132
QED 0.271
Synth 4.886
Natural Product Likeliness 3.393
NR-PPAR-gamma 0.553
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.967
Pgp-sub 0
HIA 0.021
CACO-2 -4.727
MDCK 0.00000955
BBB 0.039
PPB 0.987922
VDSS 2.286
FU 0.0230791
CYP1A2-inh 0.017
CYP1A2-sub 0.36
CYP2c19-inh 0.075
CYP2c19-sub 0.976
CYP2c9-inh 0.118
CYP2c9-sub 0.613
CYP2d6-inh 0.018
CYP2d6-sub 0.722
CYP3a4-inh 0.453
CYP3a4-sub 0.828
CL 4.763
T12 0.009
hERG 0.005
Ames 0.005
ROA 0.003
SkinSen 0.055
Carcinogencity 0.023
EI 0.016
Respiratory 0.339
NR-Aromatase 0.683
Antiviral Yes
Prediction 0.739119