Chemoinformaics analysis of LEVOPIMARIC-ACID


Molecular Weight 484.677 nRot 1
Heavy Atom Molecular Weight 440.325 nRig 30
Exact Molecular Weight 484.319 nRing 6
Solubility: LogS -4.672 nHRing 1
Solubility: LogP 4.226 No. of Aliphatic Rings 6
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 79 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 5
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 47.6131
QED 0.477
Synth 6.063
Natural Product Likeliness 2.684
NR-PPAR-gamma 0.994
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.123
Pgp-sub 0.002
HIA 0.028
CACO-2 -5.398
MDCK 0.0000258
BBB 0.325
PPB 0.906712
VDSS 0.702
FU 0.0676117
CYP1A2-inh 0.001
CYP1A2-sub 0.494
CYP2c19-inh 0.011
CYP2c19-sub 0.937
CYP2c9-inh 0.104
CYP2c9-sub 0.302
CYP2d6-inh 0.001
CYP2d6-sub 0.137
CYP3a4-inh 0.194
CYP3a4-sub 0.457
CL 9.885
T12 0.045
hERG 0.001
Ames 0.071
ROA 0.781
SkinSen 0.054
Carcinogencity 0.024
EI 0.242
Respiratory 0.962
NR-Aromatase 0.847
Antiviral Yes
Prediction 0.703161