Chemoinformaics analysis of (-)-BETA-PANASINSENE


Molecular Weight 204.357 nRot 0
Heavy Atom Molecular Weight 180.165 nRig 14
Exact Molecular Weight 204.188 nRing 3
Solubility: LogS -5.068 nHRing 0
Solubility: LogP 4.599 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 41.053
nHD 0 BPOL 24.077
QED 0.507
Synth 4.791
Natural Product Likeliness 3.165
NR-PPAR-gamma 0.076
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.055
Pgp-sub 0
HIA 0.003
CACO-2 -4.673
MDCK 0.0000126
BBB 0.598
PPB 0.862255
VDSS 1.224
FU 0.211111
CYP1A2-inh 0.144
CYP1A2-sub 0.732
CYP2c19-inh 0.376
CYP2c19-sub 0.945
CYP2c9-inh 0.264
CYP2c9-sub 0.678
CYP2d6-inh 0.054
CYP2d6-sub 0.68
CYP3a4-inh 0.159
CYP3a4-sub 0.303
CL 9.961
T12 0.063
hERG 0.01
Ames 0.015
ROA 0.049
SkinSen 0.088
Carcinogencity 0.058
EI 0.942
Respiratory 0.938
NR-Aromatase 0.21
Antiviral Yes
Prediction 0.911264