Chemoinformaics analysis of 10-epi-Acor-3-en-5-one


Molecular Weight 218.34 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 13
Exact Molecular Weight 218.167 nRing 2
Solubility: LogS -3.968 nHRing 0
Solubility: LogP 3.812 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 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 1 No. of Arom Bond 0
nHA 1 APOL 40.5214
nHD 0 BPOL 22.9386
QED 0.61
Synth 4.846
Natural Product Likeliness 2.756
NR-PPAR-gamma 0.02
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.025
Pgp-sub 0
HIA 0.005
CACO-2 -4.535
MDCK 0.00002
BBB 0.962
PPB 0.687795
VDSS 1.623
FU 0.20843
CYP1A2-inh 0.197
CYP1A2-sub 0.404
CYP2c19-inh 0.32
CYP2c19-sub 0.887
CYP2c9-inh 0.091
CYP2c9-sub 0.485
CYP2d6-inh 0.014
CYP2d6-sub 0.703
CYP3a4-inh 0.219
CYP3a4-sub 0.28
CL 16.244
T12 0.386
hERG 0.011
Ames 0.027
ROA 0.153
SkinSen 0.649
Carcinogencity 0.84
EI 0.962
Respiratory 0.955
NR-Aromatase 0.029
Antiviral Yes
Prediction 0.889672