Chemoinformaics analysis of 2-Benzylideneoctanal


Molecular Weight 216.324 nRot 7
Heavy Atom Molecular Weight 196.164 nRig 8
Exact Molecular Weight 216.151 nRing 1
Solubility: LogS -4.841 nHRing 0
Solubility: LogP 4.59 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 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 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 39.1879
nHD 0 BPOL 20.9321
QED 0.378
Synth 2.141
Natural Product Likeliness 0.609
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.011
Pgp-sub 0.018
HIA 0.009
CACO-2 -4.49
MDCK 0.0000159
BBB 0.906
PPB 0.957348
VDSS 1.321
FU 0.014684
CYP1A2-inh 0.976
CYP1A2-sub 0.623
CYP2c19-inh 0.908
CYP2c19-sub 0.2
CYP2c9-inh 0.77
CYP2c9-sub 0.924
CYP2d6-inh 0.076
CYP2d6-sub 0.404
CYP3a4-inh 0.187
CYP3a4-sub 0.17
CL 3.171
T12 0.532
hERG 0.034
Ames 0.247
ROA 0.011
SkinSen 0.964
Carcinogencity 0.389
EI 0.991
Respiratory 0.898
NR-Aromatase 0.025
Antiviral Yes
Prediction 0.757575