Chemoinformaics analysis of GYMNEMIC-ACID-Y


Molecular Weight 486.693 nRot 2
Heavy Atom Molecular Weight 440.325 nRig 28
Exact Molecular Weight 486.335 nRing 5
Solubility: LogS -3.836 nHRing 0
Solubility: LogP 4.822 No. of Aliphatic Rings 5
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 81 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 3 APOL 84.7825
nHD 3 BPOL 47.8835
QED 0.398
Synth 4.774
Natural Product Likeliness 3.148
NR-PPAR-gamma 0.979
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.025
CACO-2 -5.52
MDCK 0.000018
BBB 0.612
PPB 0.976672
VDSS 0.54
FU 0.0451922
CYP1A2-inh 0.003
CYP1A2-sub 0.436
CYP2c19-inh 0.006
CYP2c19-sub 0.901
CYP2c9-inh 0.058
CYP2c9-sub 0.325
CYP2d6-inh 0.004
CYP2d6-sub 0.123
CYP3a4-inh 0.062
CYP3a4-sub 0.1
CL 0.902
T12 0.059
hERG 0.001
Ames 0.019
ROA 0.089
SkinSen 0.009
Carcinogencity 0.145
EI 0.202
Respiratory 0.958
NR-Aromatase 0.8
Antiviral Yes
Prediction 0.631506