Chemoinformaics analysis of 13-nor-Eremophila-1(10),6-dien-11-one


Molecular Weight 204.313 nRot 1
Heavy Atom Molecular Weight 184.153 nRig 12
Exact Molecular Weight 204.151 nRing 2
Solubility: LogS -3.548 nHRing 0
Solubility: LogP 3.299 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 0.596
Synth 4.106
Natural Product Likeliness 2.311
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.873
Pgp-sub 0
HIA 0.003
CACO-2 -4.462
MDCK 0.0000167
BBB 0.084
PPB 0.921731
VDSS 1.03
FU 0.080398
CYP1A2-inh 0.733
CYP1A2-sub 0.862
CYP2c19-inh 0.836
CYP2c19-sub 0.877
CYP2c9-inh 0.515
CYP2c9-sub 0.784
CYP2d6-inh 0.535
CYP2d6-sub 0.419
CYP3a4-inh 0.71
CYP3a4-sub 0.438
CL 5.978
T12 0.335
hERG 0.008
Ames 0.008
ROA 0.055
SkinSen 0.811
Carcinogencity 0.925
EI 0.913
Respiratory 0.911
NR-Aromatase 0.144
Antiviral Yes
Prediction 0.723266