Chemoinformaics analysis of 5-DEHYDRO-AVENASTEROL


Molecular Weight 410.686 nRot 5
Heavy Atom Molecular Weight 364.318 nRig 21
Exact Molecular Weight 410.355 nRing 4
Solubility: LogS -6.727 nHRing 0
Solubility: LogP 6.607 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 76 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 46 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 1 No. of Arom Bond 0
nHA 1 APOL 79.9045
nHD 1 BPOL 46.1475
QED 0.457
Synth 4.628
Natural Product Likeliness 3.09
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.997
Pgp-sub 0.019
HIA 0.004
CACO-2 -4.728
MDCK 0.0000104
BBB 0.794
PPB 1.0012
VDSS 2.019
FU 0.015502
CYP1A2-inh 0.06
CYP1A2-sub 0.508
CYP2c19-inh 0.15
CYP2c19-sub 0.973
CYP2c9-inh 0.131
CYP2c9-sub 0.27
CYP2d6-inh 0.037
CYP2d6-sub 0.32
CYP3a4-inh 0.172
CYP3a4-sub 0.884
CL 10.369
T12 0.027
hERG 0.015
Ames 0.025
ROA 0.327
SkinSen 0.063
Carcinogencity 0.111
EI 0.01
Respiratory 0.958
NR-Aromatase 0.01
Antiviral No
Prediction 0.662261