Chemoinformaics analysis of (E)-3-Hydroxyfarnesa-1,6,10-trien-9-yl isobutyrate


Molecular Weight 308.462 nRot 9
Heavy Atom Molecular Weight 276.206 nRig 4
Exact Molecular Weight 308.235 nRing 0
Solubility: LogS -3.932 nHRing 0
Solubility: LogP 4.16 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 22 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 55.4734
nHD 1 BPOL 34.7066
QED 0.501
Synth 4.07
Natural Product Likeliness 2.724
NR-PPAR-gamma 0.029
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.932
Pgp-sub 0.005
HIA 0.012
CACO-2 -4.484
MDCK 0.0000242
BBB 0.791
PPB 0.939693
VDSS 1.554
FU 0.0972184
CYP1A2-inh 0.067
CYP1A2-sub 0.161
CYP2c19-inh 0.565
CYP2c19-sub 0.86
CYP2c9-inh 0.25
CYP2c9-sub 0.716
CYP2d6-inh 0.054
CYP2d6-sub 0.086
CYP3a4-inh 0.826
CYP3a4-sub 0.437
CL 7.163
T12 0.216
hERG 0.005
Ames 0.017
ROA 0.007
SkinSen 0.465
Carcinogencity 0.099
EI 0.068
Respiratory 0.017
NR-Aromatase 0.013
Antiviral Yes
Prediction 0.568534