Chemoinformaics analysis of (Z)-gamma-bisabolene


Molecular Weight 204.357 nRot 3
Heavy Atom Molecular Weight 180.165 nRig 8
Exact Molecular Weight 204.188 nRing 1
Solubility: LogS -5.106 nHRing 0
Solubility: LogP 5.913 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
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 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
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 0.556
Synth 3.256
Natural Product Likeliness 2.782
NR-PPAR-gamma 0.017
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.964
Pgp-sub 0.002
HIA 0.006
CACO-2 -4.568
MDCK 0.0000164
BBB 0.363
PPB 0.973629
VDSS 5.795
FU 0.0281043
CYP1A2-inh 0.908
CYP1A2-sub 0.274
CYP2c19-inh 0.477
CYP2c19-sub 0.481
CYP2c9-inh 0.511
CYP2c9-sub 0.895
CYP2d6-inh 0.084
CYP2d6-sub 0.451
CYP3a4-inh 0.215
CYP3a4-sub 0.212
CL 16.815
T12 0.334
hERG 0.029
Ames 0.002
ROA 0.005
SkinSen 0.927
Carcinogencity 0.434
EI 0.938
Respiratory 0.009
NR-Aromatase 0.012
Antiviral Yes
Prediction 0.80714