Chemoinformaics analysis of 13-nor-7,8-Epoxy-eremophil-1(10)-en-11-one


Molecular Weight 220.312 nRot 1
Heavy Atom Molecular Weight 200.152 nRig 14
Exact Molecular Weight 220.146 nRing 3
Solubility: LogS -3.708 nHRing 1
Solubility: LogP 2.652 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 36 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 14 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 38.3199
nHD 0 BPOL 22.6681
QED 0.502
Synth 4.635
Natural Product Likeliness 2.636
NR-PPAR-gamma 0.014
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0
HIA 0.004
CACO-2 -4.555
MDCK 0.0000249
BBB 0.573
PPB 0.860197
VDSS 1.971
FU 0.164058
CYP1A2-inh 0.016
CYP1A2-sub 0.89
CYP2c19-inh 0.071
CYP2c19-sub 0.941
CYP2c9-inh 0.046
CYP2c9-sub 0.215
CYP2d6-inh 0.01
CYP2d6-sub 0.595
CYP3a4-inh 0.313
CYP3a4-sub 0.538
CL 16.567
T12 0.447
hERG 0.003
Ames 0.061
ROA 0.23
SkinSen 0.074
Carcinogencity 0.938
EI 0.605
Respiratory 0.958
NR-Aromatase 0.753
Antiviral Yes
Prediction 0.868835