Chemoinformaics analysis of (4eta,5eta)-Aristol-1(10)-en-2-one


Molecular Weight 218.34 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 14
Exact Molecular Weight 218.167 nRing 3
Solubility: LogS -4.784 nHRing 0
Solubility: LogP 3.218 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
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 2
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 2
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 0.607
Synth 4.194
Natural Product Likeliness 3.065
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.989
Pgp-sub 0
HIA 0.003
CACO-2 -4.757
MDCK 0.0000219
BBB 0.563
PPB 0.913079
VDSS 0.569
FU 0.0839371
CYP1A2-inh 0.098
CYP1A2-sub 0.555
CYP2c19-inh 0.584
CYP2c19-sub 0.938
CYP2c9-inh 0.381
CYP2c9-sub 0.818
CYP2d6-inh 0.012
CYP2d6-sub 0.727
CYP3a4-inh 0.079
CYP3a4-sub 0.543
CL 18.465
T12 0.153
hERG 0.01
Ames 0.006
ROA 0.069
SkinSen 0.154
Carcinogencity 0.178
EI 0.069
Respiratory 0.922
NR-Aromatase 0.01
Antiviral Yes
Prediction 0.870764