Chemoinformaics analysis of 3-methoxy-5-acetyl-31-tritriacontene


Molecular Weight 534.954 nRot 31
Heavy Atom Molecular Weight 464.394 nRig 2
Exact Molecular Weight 534.538 nRing 0
Solubility: LogS -7.623 nHRing 0
Solubility: LogP 12.598 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 108 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 70 No. of Saturated Hetero Cycles 0
No. of Carbon atom 36 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 108.4
nHD 0 BPOL 72.8285
QED 0.065
Synth 3.445
Natural Product Likeliness 0.858
NR-PPAR-gamma 0.058
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.004
CACO-2 -5.199
MDCK 0.00000307
BBB 0.003
PPB 1.02536
VDSS 3.674
FU 0.00706717
CYP1A2-inh 0.029
CYP1A2-sub 0.149
CYP2c19-inh 0.081
CYP2c19-sub 0.055
CYP2c9-inh 0.024
CYP2c9-sub 0.961
CYP2d6-inh 0.022
CYP2d6-sub 0.042
CYP3a4-inh 0.183
CYP3a4-sub 0.033
CL 5.861
T12 0.011
hERG 0.818
Ames 0.003
ROA 0.004
SkinSen 0.98
Carcinogencity 0.015
EI 0.927
Respiratory 0.609
NR-Aromatase 0.258
Antiviral No
Prediction 0.552317