Chemoinformaics analysis of (2Z,6E)-FARNESYL ACETATE


Molecular Weight 264.409 nRot 8
Heavy Atom Molecular Weight 236.185 nRig 4
Exact Molecular Weight 264.209 nRing 0
Solubility: LogS -4.798 nHRing 0
Solubility: LogP 6.603 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 48.6642
nHD 0 BPOL 30.6938
QED 0.457
Synth 2.742
Natural Product Likeliness 1.932
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.955
Pgp-sub 0.003
HIA 0.005
CACO-2 -4.526
MDCK 0.0000183
BBB 0.208
PPB 0.897525
VDSS 4.762
FU 0.059837
CYP1A2-inh 0.97
CYP1A2-sub 0.102
CYP2c19-inh 0.492
CYP2c19-sub 0.237
CYP2c9-inh 0.546
CYP2c9-sub 0.707
CYP2d6-inh 0.111
CYP2d6-sub 0.075
CYP3a4-inh 0.31
CYP3a4-sub 0.219
CL 10.421
T12 0.179
hERG 0.014
Ames 0.004
ROA 0.005
SkinSen 0.952
Carcinogencity 0.343
EI 0.952
Respiratory 0.02
NR-Aromatase 0.013
Antiviral Yes
Prediction 0.725614