Chemoinformaics analysis of GERMACR-1(10)-ENE-5,8-DIONE


Molecular Weight 236.355 nRot 1
Heavy Atom Molecular Weight 212.163 nRig 13
Exact Molecular Weight 236.178 nRing 1
Solubility: LogS -3.101 nHRing 0
Solubility: LogP 3.214 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 42.657
nHD 0 BPOL 25.813
QED 0.601
Synth 4.027
Natural Product Likeliness 1.518
NR-PPAR-gamma 0.059
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.879
Pgp-sub 0.007
HIA 0.014
CACO-2 -4.579
MDCK 0.0000181
BBB 0.938
PPB 0.888505
VDSS 0.567
FU 0.122637
CYP1A2-inh 0.263
CYP1A2-sub 0.704
CYP2c19-inh 0.552
CYP2c19-sub 0.863
CYP2c9-inh 0.306
CYP2c9-sub 0.333
CYP2d6-inh 0.034
CYP2d6-sub 0.313
CYP3a4-inh 0.138
CYP3a4-sub 0.469
CL 13.383
T12 0.852
hERG 0.008
Ames 0.2
ROA 0.459
SkinSen 0.904
Carcinogencity 0.707
EI 0.904
Respiratory 0.961
NR-Aromatase 0.01
Antiviral Yes
Prediction 0.850732