Chemoinformaics analysis of alpha-Panasinsene


Molecular Weight 204.357 nRot 0
Heavy Atom Molecular Weight 180.165 nRig 13
Exact Molecular Weight 204.188 nRing 3
Solubility: LogS -5.41 nHRing 0
Solubility: LogP 5.057 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 2
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 2
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 4.879
Natural Product Likeliness 3.171
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.021
Pgp-sub 0
HIA 0.005
CACO-2 -4.572
MDCK 0.000012
BBB 0.27
PPB 0.965787
VDSS 2.269
FU 0.0459546
CYP1A2-inh 0.132
CYP1A2-sub 0.593
CYP2c19-inh 0.384
CYP2c19-sub 0.945
CYP2c9-inh 0.281
CYP2c9-sub 0.699
CYP2d6-inh 0.06
CYP2d6-sub 0.559
CYP3a4-inh 0.175
CYP3a4-sub 0.242
CL 13.423
T12 0.061
hERG 0.009
Ames 0.008
ROA 0.055
SkinSen 0.069
Carcinogencity 0.077
EI 0.954
Respiratory 0.915
NR-Aromatase 0.496
Antiviral Yes
Prediction 0.911264