Chemoinformaics analysis of 13-nor-Eudesm-4,6-dien-11-one


Molecular Weight 204.313 nRot 1
Heavy Atom Molecular Weight 184.153 nRig 25
Exact Molecular Weight 204.151 nRing 2
Solubility: LogS -3.044 nHRing 0
Solubility: LogP 2.394 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 37.5179
nHD 0 BPOL 20.9321
QED 0.844
Synth 5.058
Natural Product Likeliness 1.319
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.022
Pgp-sub 0.063
HIA 0.007
CACO-2 -4.885
MDCK 0.0000199
BBB 0.992
PPB 0.771425
VDSS 2.337
FU 0.207194
CYP1A2-inh 0.125
CYP1A2-sub 0.946
CYP2c19-inh 0.483
CYP2c19-sub 0.925
CYP2c9-inh 0.048
CYP2c9-sub 0.831
CYP2d6-inh 0.919
CYP2d6-sub 0.915
CYP3a4-inh 0.812
CYP3a4-sub 0.858
CL 15.651
T12 0.475
hERG 0.051
Ames 0.04
ROA 0.923
SkinSen 0.065
Carcinogencity 0.679
EI 0.021
Respiratory 0.934
NR-Aromatase 0.012
Antiviral Yes
Prediction 0.758501