Chemoinformaics analysis of (+)-beta-bisabolene


Molecular Weight 204.357 nRot 4
Heavy Atom Molecular Weight 180.165 nRig 8
Exact Molecular Weight 204.188 nRing 1
Solubility: LogS -5.257 nHRing 0
Solubility: LogP 6.252 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 0.563
Synth 3.431
Natural Product Likeliness 2.872
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.942
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.551
MDCK 0.0000132
BBB 0.436
PPB 0.949185
VDSS 4.839
FU 0.0529233
CYP1A2-inh 0.916
CYP1A2-sub 0.264
CYP2c19-inh 0.479
CYP2c19-sub 0.448
CYP2c9-inh 0.3
CYP2c9-sub 0.82
CYP2d6-inh 0.068
CYP2d6-sub 0.498
CYP3a4-inh 0.225
CYP3a4-sub 0.224
CL 14.317
T12 0.089
hERG 0.037
Ames 0.007
ROA 0.019
SkinSen 0.821
Carcinogencity 0.804
EI 0.86
Respiratory 0.235
NR-Aromatase 0.008
Antiviral Yes
Prediction 0.79814