Chemoinformaics analysis of (3)-beta-farnesene


Molecular Weight 204.357 nRot 7
Heavy Atom Molecular Weight 180.165 nRig 4
Exact Molecular Weight 204.188 nRing 0
Solubility: LogS -5.649 nHRing 0
Solubility: LogP 5.663 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
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 0.395
Synth 3.062
Natural Product Likeliness 2.874
NR-PPAR-gamma 0.108
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.788
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.555
MDCK 0.0000149
BBB 0.749
PPB 0.976658
VDSS 3.639
FU 0.01417
CYP1A2-inh 0.867
CYP1A2-sub 0.31
CYP2c19-inh 0.307
CYP2c19-sub 0.665
CYP2c9-inh 0.347
CYP2c9-sub 0.882
CYP2d6-inh 0.072
CYP2d6-sub 0.477
CYP3a4-inh 0.132
CYP3a4-sub 0.243
CL 7.879
T12 0.25
hERG 0.006
Ames 0.005
ROA 0.005
SkinSen 0.962
Carcinogencity 0.276
EI 0.976
Respiratory 0.678
NR-Aromatase 0.023
Antiviral Yes
Prediction 0.738961