Chemoinformaics analysis of GANOLUCIDIC-ACID-B


Molecular Weight 502.692 nRot 6
Heavy Atom Molecular Weight 456.324 nRig 23
Exact Molecular Weight 502.329 nRing 4
Solubility: LogS -4.687 nHRing 0
Solubility: LogP 3.074 No. of Aliphatic Rings 4
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 82 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 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 6 No. of Arom Bond 0
nHA 5 APOL 85.5845
nHD 3 BPOL 48.7515
QED 0.474
Synth 5.036
Natural Product Likeliness 3.088
NR-PPAR-gamma 0.97
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.477
Pgp-sub 0.018
HIA 0.172
CACO-2 -5.322
MDCK 0.0000206
BBB 0.981
PPB 0.867091
VDSS 0.426
FU 0.0864813
CYP1A2-inh 0.002
CYP1A2-sub 0.145
CYP2c19-inh 0.008
CYP2c19-sub 0.902
CYP2c9-inh 0.047
CYP2c9-sub 0.872
CYP2d6-inh 0.001
CYP2d6-sub 0.238
CYP3a4-inh 0.035
CYP3a4-sub 0.221
CL 16.295
T12 0.263
hERG 0.006
Ames 0.013
ROA 0.126
SkinSen 0.024
Carcinogencity 0.028
EI 0.008
Respiratory 0.845
NR-Aromatase 0.756
Antiviral Yes
Prediction 0.698715