Chemoinformaics analysis of Dihydromikanolide


Molecular Weight 292.287 nRot 0
Heavy Atom Molecular Weight 276.159 nRig 22
Exact Molecular Weight 292.095 nRing 5
Solubility: LogS -2.658 nHRing 4
Solubility: LogP 1.189 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 37 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 3
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 40.5307
nHD 0 BPOL 24.7313
QED 0.578
Synth 6.263
Natural Product Likeliness 2.667
NR-PPAR-gamma 0.843
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0.003
HIA 0.008
CACO-2 -5.127
MDCK 0.0000164
BBB 0.559
PPB 0.73477
VDSS 1.489
FU 0.374017
CYP1A2-inh 0.022
CYP1A2-sub 0.65
CYP2c19-inh 0.026
CYP2c19-sub 0.842
CYP2c9-inh 0.014
CYP2c9-sub 0.082
CYP2d6-inh 0.013
CYP2d6-sub 0.259
CYP3a4-inh 0.047
CYP3a4-sub 0.438
CL 14.733
T12 0.139
hERG 0.005
Ames 0.028
ROA 0.957
SkinSen 0.069
Carcinogencity 0.577
EI 0.017
Respiratory 0.311
NR-Aromatase 0.768
Antiviral Yes
Prediction 0.872581