Chemoinformaics analysis of GARDENODIC-ACID-A


Molecular Weight 316.397 nRot 2
Heavy Atom Molecular Weight 292.205 nRig 18
Exact Molecular Weight 316.167 nRing 3
Solubility: LogS -3.774 nHRing 0
Solubility: LogP 3.541 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 47 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 3 APOL 50.941
nHD 2 BPOL 25.813
QED 0.816
Synth 3.603
Natural Product Likeliness 2.138
NR-PPAR-gamma 0.854
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.052
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.958
MDCK 0.0000228
BBB 0.037
PPB 0.956093
VDSS 0.232
FU 0.0531291
CYP1A2-inh 0.12
CYP1A2-sub 0.854
CYP2c19-inh 0.045
CYP2c19-sub 0.475
CYP2c9-inh 0.174
CYP2c9-sub 0.165
CYP2d6-inh 0.054
CYP2d6-sub 0.251
CYP3a4-inh 0.059
CYP3a4-sub 0.12
CL 0.645
T12 0.492
hERG 0.005
Ames 0.041
ROA 0.125
SkinSen 0.274
Carcinogencity 0.057
EI 0.709
Respiratory 0.366
NR-Aromatase 0.551
Antiviral No
Prediction 0.692151