Chemoinformaics analysis of Demethylzeylasteral


Molecular Weight 480.601 nRot 2
Heavy Atom Molecular Weight 444.313 nRig 29
Exact Molecular Weight 480.251 nRing 5
Solubility: LogS -4.271 nHRing 0
Solubility: LogP 4.471 No. of Aliphatic Rings 4
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 71 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 35 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 5 APOL 77.2466
nHD 3 BPOL 38.7195
QED 0.365
Synth 4.871
Natural Product Likeliness 3.008
NR-PPAR-gamma 0.953
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.198
Pgp-sub 0.012
HIA 0.008
CACO-2 -5.501
MDCK 0.0000136
BBB 0.038
PPB 0.991016
VDSS 0.605
FU 0.0462345
CYP1A2-inh 0.016
CYP1A2-sub 0.923
CYP2c19-inh 0.016
CYP2c19-sub 0.452
CYP2c9-inh 0.13
CYP2c9-sub 0.094
CYP2d6-inh 0.019
CYP2d6-sub 0.057
CYP3a4-inh 0.25
CYP3a4-sub 0.617
CL 0.648
T12 0.637
hERG 0.015
Ames 0.62
ROA 0.03
SkinSen 0.131
Carcinogencity 0.756
EI 0.227
Respiratory 0.88
NR-Aromatase 0.91
Antiviral Yes
Prediction 0.836067