Chemoinformaics analysis of ISOMASTICADIENONALIC ACID


Molecular Weight 468.678 nRot 6
Heavy Atom Molecular Weight 424.326 nRig 24
Exact Molecular Weight 468.324 nRing 4
Solubility: LogS -4.518 nHRing 0
Solubility: LogP 4.564 No. of Aliphatic Rings 4
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 78 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 44 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 4 No. of Arom Bond 0
nHA 3 APOL 82.6469
nHD 1 BPOL 46.7451
QED 0.261
Synth 4.845
Natural Product Likeliness 3.436
NR-PPAR-gamma 0.971
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.441
Pgp-sub 0
HIA 0.013
CACO-2 -5.233
MDCK 0.0000141
BBB 0.655
PPB 0.820426
VDSS 0.924
FU 0.0364238
CYP1A2-inh 0.005
CYP1A2-sub 0.847
CYP2c19-inh 0.034
CYP2c19-sub 0.907
CYP2c9-inh 0.173
CYP2c9-sub 0.874
CYP2d6-inh 0.105
CYP2d6-sub 0.405
CYP3a4-inh 0.286
CYP3a4-sub 0.241
CL 5.748
T12 0.167
hERG 0.011
Ames 0.014
ROA 0.017
SkinSen 0.204
Carcinogencity 0.104
EI 0.196
Respiratory 0.887
NR-Aromatase 0.626
Antiviral Yes
Prediction 0.629571