Chemoinformaics analysis of (E)-.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 -5.554 nHRing 0
Solubility: LogP 6.29 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 0.148
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.938
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.537
MDCK 0.0000141
BBB 0.248
PPB 0.958303
VDSS 5.168
FU 0.0318068
CYP1A2-inh 0.901
CYP1A2-sub 0.181
CYP2c19-inh 0.367
CYP2c19-sub 0.666
CYP2c9-inh 0.408
CYP2c9-sub 0.872
CYP2d6-inh 0.031
CYP2d6-sub 0.32
CYP3a4-inh 0.174
CYP3a4-sub 0.248
CL 13.186
T12 0.156
hERG 0.011
Ames 0.007
ROA 0.008
SkinSen 0.957
Carcinogencity 0.819
EI 0.967
Respiratory 0.559
NR-Aromatase 0.033
Antiviral Yes
Prediction 0.738961