Chemoinformaics analysis of ISOMASTICADIENONALIC-ACID


Molecular Weight 123.111 nRot 1
Heavy Atom Molecular Weight 118.071 nRig 7
Exact Molecular Weight 123.032 nRing 1
Solubility: LogS -1.225 nHRing 1
Solubility: LogP 0.621 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 14 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 5 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 16.058
nHD 1 BPOL 7.02403
QED 0.6
Synth 1.614
Natural Product Likeliness -0.57
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.023
CACO-2 -5.371
MDCK 0.0000125
BBB 0.198
PPB 0.162127
VDSS 0.444
FU 0.855131
CYP1A2-inh 0.034
CYP1A2-sub 0.413
CYP2c19-inh 0.06
CYP2c19-sub 0.051
CYP2c9-inh 0.043
CYP2c9-sub 0.186
CYP2d6-inh 0.028
CYP2d6-sub 0.126
CYP3a4-inh 0.024
CYP3a4-sub 0.156
CL 3.182
T12 0.834
hERG 0.053
Ames 0.026
ROA 0.357
SkinSen 0.728
Carcinogencity 0.067
EI 0.996
Respiratory 0.406
NR-Aromatase 0.004
Antiviral No
Prediction 0.82746