Chemoinformaics analysis of TRANS-TRANS-FARNESOL


Molecular Weight 294.555 nRot 9
Heavy Atom Molecular Weight 260.283 nRig 3
Exact Molecular Weight 294.238 nRing 0
Solubility: LogS -6.754 nHRing 0
Solubility: LogP 7.614 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 59.063
nHD 0 BPOL 51.285
QED 0.36
Synth 3.029
Natural Product Likeliness 1.411
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.942
Pgp-sub 0.004
HIA 0.003
CACO-2 -4.601
MDCK 0.000011
BBB 0.008
PPB 1.0056
VDSS 7.695
FU 0.00822396
CYP1A2-inh 0.935
CYP1A2-sub 0.391
CYP2c19-inh 0.33
CYP2c19-sub 0.838
CYP2c9-inh 0.747
CYP2c9-sub 0.806
CYP2d6-inh 0.029
CYP2d6-sub 0.177
CYP3a4-inh 0.209
CYP3a4-sub 0.158
CL 5.03
T12 0.096
hERG 0.02
Ames 0.003
ROA 0.001
SkinSen 0.954
Carcinogencity 0.287
EI 0.967
Respiratory 0.011
NR-Aromatase 0.02
Antiviral Yes
Prediction 0.652365