Chemoinformaics analysis of (Z)-alpha-Bisabolene


Molecular Weight 204.357 nRot 3
Heavy Atom Molecular Weight 180.165 nRig 8
Exact Molecular Weight 204.188 nRing 1
Solubility: LogS -5.814 nHRing 0
Solubility: LogP 6.581 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 0.565
Synth 3.496
Natural Product Likeliness 2.65
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.129
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.502
MDCK 0.000014
BBB 0.212
PPB 0.925185
VDSS 6.444
FU 0.0502623
CYP1A2-inh 0.939
CYP1A2-sub 0.204
CYP2c19-inh 0.605
CYP2c19-sub 0.681
CYP2c9-inh 0.577
CYP2c9-sub 0.841
CYP2d6-inh 0.194
CYP2d6-sub 0.415
CYP3a4-inh 0.434
CYP3a4-sub 0.225
CL 17.581
T12 0.092
hERG 0.014
Ames 0.012
ROA 0.01
SkinSen 0.906
Carcinogencity 0.791
EI 0.973
Respiratory 0.098
NR-Aromatase 0.009
Antiviral Yes
Prediction 0.80714