Chemoinformaics analysis of 19-Acetylgnaphalin(terpene)


Molecular Weight 402.443 nRot 3
Heavy Atom Molecular Weight 376.235 nRig 27
Exact Molecular Weight 402.168 nRing 5
Solubility: LogS -4.268 nHRing 3
Solubility: LogP 1.898 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 55 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 29 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 2
No. of Carbon atom 22 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 7 No. of Arom Bond 5
nHA 7 APOL 59.6906
nHD 0 BPOL 35.6314
QED 0.566
Synth 5.579
Natural Product Likeliness 3.025
NR-PPAR-gamma 0.594
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.552
Pgp-sub 0.063
HIA 0.004
CACO-2 -5.173
MDCK 0.00002
BBB 0.949
PPB 0.770719
VDSS 1.312
FU 0.217008
CYP1A2-inh 0.03
CYP1A2-sub 0.868
CYP2c19-inh 0.79
CYP2c19-sub 0.59
CYP2c9-inh 0.439
CYP2c9-sub 0.05
CYP2d6-inh 0.02
CYP2d6-sub 0.121
CYP3a4-inh 0.721
CYP3a4-sub 0.686
CL 8.187
T12 0.514
hERG 0.023
Ames 0.801
ROA 0.983
SkinSen 0.126
Carcinogencity 0.898
EI 0.212
Respiratory 0.965
NR-Aromatase 0.819
Antiviral Yes
Prediction 0.616635