Chemoinformaics analysis of 2-TRANS-6-TRANS-FARNESOL


Molecular Weight 222.372 nRot 7
Heavy Atom Molecular Weight 196.164 nRig 3
Exact Molecular Weight 222.198 nRing 0
Solubility: LogS -4.091 nHRing 0
Solubility: LogP 5.979 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 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 1 No. of Arom Bond 0
nHA 1 APOL 43.1886
nHD 1 BPOL 26.0834
QED 0.633
Synth 2.812
Natural Product Likeliness 2.191
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.67
Pgp-sub 0.005
HIA 0.004
CACO-2 -4.408
MDCK 0.000012
BBB 0.387
PPB 0.890654
VDSS 5.625
FU 0.0652904
CYP1A2-inh 0.849
CYP1A2-sub 0.147
CYP2c19-inh 0.189
CYP2c19-sub 0.158
CYP2c9-inh 0.186
CYP2c9-sub 0.89
CYP2d6-inh 0.024
CYP2d6-sub 0.081
CYP3a4-inh 0.113
CYP3a4-sub 0.188
CL 14.237
T12 0.33
hERG 0.016
Ames 0.002
ROA 0.006
SkinSen 0.956
Carcinogencity 0.526
EI 0.975
Respiratory 0.012
NR-Aromatase 0.019
Antiviral Yes
Prediction 0.79457