Chemoinformaics analysis of isomasticadienonic-acid


Molecular Weight 514.659 nRot 4
Heavy Atom Molecular Weight 472.323 nRig 19
Exact Molecular Weight 514.293 nRing 4
Solubility: LogS -4.698 nHRing 0
Solubility: LogP 4.505 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 79 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 37 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 83.7193
nHD 4 BPOL 44.7387
QED 0.724
Synth 4.393
Natural Product Likeliness 3.015
NR-PPAR-gamma 0.237
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.007
CACO-2 -4.963
MDCK 0.0000177
BBB 0.163
PPB 0.951358
VDSS 0.531
FU 0.0137436
CYP1A2-inh 0.041
CYP1A2-sub 0.754
CYP2c19-inh 0.025
CYP2c19-sub 0.906
CYP2c9-inh 0.169
CYP2c9-sub 0.432
CYP2d6-inh 0.003
CYP2d6-sub 0.569
CYP3a4-inh 0.197
CYP3a4-sub 0.241
CL 0.713
T12 0.081
hERG 0.007
Ames 0.015
ROA 0.3
SkinSen 0.065
Carcinogencity 0.107
EI 0.026
Respiratory 0.904
NR-Aromatase 0.012
Antiviral Yes
Prediction 0.810091