Chemoinformaics analysis of (Z,Z)-?-farnesene


Molecular Weight 190.33 nRot 6
Heavy Atom Molecular Weight 168.154 nRig 4
Exact Molecular Weight 190.172 nRing 0
Solubility: LogS -5.06 nHRing 0
Solubility: LogP 5.622 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 38.0494
nHD 0 BPOL 22.0706
QED 0.32
Synth 3.239
Natural Product Likeliness 2.947
NR-PPAR-gamma 0.103
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.018
Pgp-sub 0.006
HIA 0.006
CACO-2 -4.471
MDCK 0.0000157
BBB 0.376
PPB 0.943988
VDSS 5.44
FU 0.0494549
CYP1A2-inh 0.904
CYP1A2-sub 0.374
CYP2c19-inh 0.434
CYP2c19-sub 0.825
CYP2c9-inh 0.191
CYP2c9-sub 0.917
CYP2d6-inh 0.289
CYP2d6-sub 0.839
CYP3a4-inh 0.354
CYP3a4-sub 0.235
CL 14.382
T12 0.431
hERG 0.012
Ames 0.006
ROA 0.016
SkinSen 0.972
Carcinogencity 0.786
EI 0.986
Respiratory 0.636
NR-Aromatase 0.019
Antiviral Yes
Prediction 0.720096