Chemoinformaics analysis of Amorph-4-en-3,8-dione


Molecular Weight 234.339 nRot 1
Heavy Atom Molecular Weight 212.163 nRig 13
Exact Molecular Weight 234.162 nRing 2
Solubility: LogS -3.584 nHRing 0
Solubility: LogP 2.928 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 39 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 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 41.3234
nHD 0 BPOL 23.8066
QED 0.698
Synth 4.171
Natural Product Likeliness 1.614
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.957
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.589
MDCK 0.0000239
BBB 0.859
PPB 0.935947
VDSS 0.533
FU 0.0512188
CYP1A2-inh 0.107
CYP1A2-sub 0.525
CYP2c19-inh 0.135
CYP2c19-sub 0.887
CYP2c9-inh 0.113
CYP2c9-sub 0.11
CYP2d6-inh 0.022
CYP2d6-sub 0.193
CYP3a4-inh 0.085
CYP3a4-sub 0.645
CL 16.335
T12 0.584
hERG 0.005
Ames 0.014
ROA 0.304
SkinSen 0.086
Carcinogencity 0.884
EI 0.056
Respiratory 0.422
NR-Aromatase 0.015
Antiviral Yes
Prediction 0.915782