Chemoinformaics analysis of (E,E)-Farnesa-1,6,9-trien-3,11-diol


Molecular Weight 238.371 nRot 7
Heavy Atom Molecular Weight 212.163 nRig 3
Exact Molecular Weight 238.193 nRing 0
Solubility: LogS -3.255 nHRing 0
Solubility: LogP 2.417 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 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 2 No. of Arom Bond 0
nHA 2 APOL 43.9906
nHD 2 BPOL 26.0834
QED 0.668
Synth 3.919
Natural Product Likeliness 3.225
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.009
CACO-2 -4.426
MDCK 0.0000196
BBB 0.547
PPB 0.832963
VDSS 0.913
FU 0.14156
CYP1A2-inh 0.022
CYP1A2-sub 0.139
CYP2c19-inh 0.168
CYP2c19-sub 0.734
CYP2c9-inh 0.055
CYP2c9-sub 0.847
CYP2d6-inh 0.132
CYP2d6-sub 0.133
CYP3a4-inh 0.606
CYP3a4-sub 0.245
CL 5.085
T12 0.775
hERG 0.006
Ames 0.002
ROA 0.002
SkinSen 0.842
Carcinogencity 0.05
EI 0.97
Respiratory 0.005
NR-Aromatase 0.012
Antiviral Yes
Prediction 0.80227