Chemoinformaics analysis of Farnesyl-acetaldehyde


Molecular Weight 248.41 nRot 9
Heavy Atom Molecular Weight 220.186 nRig 4
Exact Molecular Weight 248.214 nRing 0
Solubility: LogS -4.465 nHRing 0
Solubility: LogP 6.452 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 1 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 1 No. of Arom Bond 0
nHA 1 APOL 47.8622
nHD 0 BPOL 28.9578
QED 0.304
Synth 2.936
Natural Product Likeliness 1.868
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.63
Pgp-sub 0.003
HIA 0.006
CACO-2 -4.614
MDCK 0.0000138
BBB 0.88
PPB 0.869154
VDSS 7.227
FU 0.0652479
CYP1A2-inh 0.8
CYP1A2-sub 0.156
CYP2c19-inh 0.33
CYP2c19-sub 0.277
CYP2c9-inh 0.258
CYP2c9-sub 0.886
CYP2d6-inh 0.239
CYP2d6-sub 0.102
CYP3a4-inh 0.286
CYP3a4-sub 0.155
CL 12.332
T12 0.128
hERG 0.012
Ames 0.006
ROA 0.005
SkinSen 0.978
Carcinogencity 0.738
EI 0.973
Respiratory 0.227
NR-Aromatase 0.064
Antiviral Yes
Prediction 0.773138