Chemoinformaics analysis of 7-KETO-BETA-SITOSTEROL


Molecular Weight 428.701 nRot 6
Heavy Atom Molecular Weight 380.317 nRig 21
Exact Molecular Weight 428.365 nRing 4
Solubility: LogS -6.441 nHRing 0
Solubility: LogP 6.267 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 79 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 48 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 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 82.0401
nHD 1 BPOL 49.0219
QED 0.485
Synth 4.535
Natural Product Likeliness 2.765
NR-PPAR-gamma 0.017
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.982
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.859
MDCK 0.0000141
BBB 0.699
PPB 0.996569
VDSS 1.231
FU 0.0144477
CYP1A2-inh 0.039
CYP1A2-sub 0.672
CYP2c19-inh 0.138
CYP2c19-sub 0.975
CYP2c9-inh 0.159
CYP2c9-sub 0.265
CYP2d6-inh 0.009
CYP2d6-sub 0.391
CYP3a4-inh 0.37
CYP3a4-sub 0.905
CL 17.831
T12 0.03
hERG 0.235
Ames 0.028
ROA 0.055
SkinSen 0.233
Carcinogencity 0.042
EI 0.009
Respiratory 0.899
NR-Aromatase 0.015
Antiviral No
Prediction 0.681305