Chemoinformaics analysis of ISOMASTICADIENOIC ACID


Molecular Weight 454.695 nRot 5
Heavy Atom Molecular Weight 408.327 nRig 23
Exact Molecular Weight 454.345 nRing 4
Solubility: LogS -4.932 nHRing 0
Solubility: LogP 6.259 No. of Aliphatic Rings 4
Acid Count 1 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 33 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 46 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 3 No. of Arom Bond 0
nHA 2 APOL 83.1785
nHD 1 BPOL 47.8835
QED 0.341
Synth 4.601
Natural Product Likeliness 3.377
NR-PPAR-gamma 0.845
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.333
Pgp-sub 0
HIA 0.012
CACO-2 -5.203
MDCK 0.0000119
BBB 0.127
PPB 0.94675
VDSS 0.92
FU 0.0143105
CYP1A2-inh 0.013
CYP1A2-sub 0.807
CYP2c19-inh 0.077
CYP2c19-sub 0.954
CYP2c9-inh 0.2
CYP2c9-sub 0.93
CYP2d6-inh 0.042
CYP2d6-sub 0.749
CYP3a4-inh 0.161
CYP3a4-sub 0.24
CL 6.694
T12 0.087
hERG 0.017
Ames 0.014
ROA 0.029
SkinSen 0.029
Carcinogencity 0.055
EI 0.076
Respiratory 0.961
NR-Aromatase 0.542
Antiviral Yes
Prediction 0.663292