Chemoinformaics analysis of GANOLUCIDIC-ACID-A


Molecular Weight 500.676 nRot 6
Heavy Atom Molecular Weight 456.324 nRig 24
Exact Molecular Weight 500.314 nRing 4
Solubility: LogS -4.752 nHRing 0
Solubility: LogP 2.946 No. of Aliphatic Rings 4
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 80 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 36 No. of Aromatic Carbocycles 0
nHetero 6 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 6 No. of Arom Bond 0
nHA 5 APOL 84.2509
nHD 2 BPOL 47.6131
QED 0.521
Synth 4.998
Natural Product Likeliness 3.202
NR-PPAR-gamma 0.961
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.307
Pgp-sub 0.004
HIA 0.066
CACO-2 -5.378
MDCK 0.0000197
BBB 0.977
PPB 0.844711
VDSS 0.466
FU 0.0783626
CYP1A2-inh 0.002
CYP1A2-sub 0.487
CYP2c19-inh 0.013
CYP2c19-sub 0.93
CYP2c9-inh 0.046
CYP2c9-sub 0.944
CYP2d6-inh 0.001
CYP2d6-sub 0.246
CYP3a4-inh 0.046
CYP3a4-sub 0.234
CL 14.94
T12 0.687
hERG 0.002
Ames 0.019
ROA 0.116
SkinSen 0.018
Carcinogencity 0.062
EI 0.011
Respiratory 0.935
NR-Aromatase 0.524
Antiviral Yes
Prediction 0.736171