Chemoinformaics analysis of GANOLUCIDIC-ACID-E


Molecular Weight 484.677 nRot 5
Heavy Atom Molecular Weight 440.325 nRig 24
Exact Molecular Weight 484.319 nRing 4
Solubility: LogS -4.746 nHRing 0
Solubility: LogP 4.217 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 35 No. of Aromatic Carbocycles 0
nHetero 5 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 5 No. of Arom Bond 0
nHA 4 APOL 83.4489
nHD 2 BPOL 46.7451
QED 0.474
Synth 4.912
Natural Product Likeliness 3.416
NR-PPAR-gamma 0.777
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.646
Pgp-sub 0.001
HIA 0.044
CACO-2 -5.266
MDCK 0.0000188
BBB 0.524
PPB 0.909892
VDSS 0.525
FU 0.0522191
CYP1A2-inh 0.006
CYP1A2-sub 0.785
CYP2c19-inh 0.034
CYP2c19-sub 0.895
CYP2c9-inh 0.235
CYP2c9-sub 0.889
CYP2d6-inh 0.019
CYP2d6-sub 0.271
CYP3a4-inh 0.174
CYP3a4-sub 0.33
CL 10.325
T12 0.275
hERG 0.017
Ames 0.013
ROA 0.074
SkinSen 0.034
Carcinogencity 0.132
EI 0.01
Respiratory 0.94
NR-Aromatase 0.677
Antiviral Yes
Prediction 0.723813