Chemoinformaics analysis of 2-Methyl-5-(8-pentadecenyl)-1,3-benzenediol


Molecular Weight 332.528 nRot 13
Heavy Atom Molecular Weight 296.24 nRig 7
Exact Molecular Weight 332.272 nRing 1
Solubility: LogS -2.966 nHRing 0
Solubility: LogP 7.095 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 60 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 62.3485
nHD 2 BPOL 36.1155
QED 0.307
Synth 2.374
Natural Product Likeliness 1.013
NR-PPAR-gamma 0.946
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0
HIA 0.015
CACO-2 -4.869
MDCK 0.0000167
BBB 0.093
PPB 1.00004
VDSS 5.255
FU 0.00522322
CYP1A2-inh 0.479
CYP1A2-sub 0.386
CYP2c19-inh 0.703
CYP2c19-sub 0.087
CYP2c9-inh 0.217
CYP2c9-sub 0.972
CYP2d6-inh 0.911
CYP2d6-sub 0.902
CYP3a4-inh 0.438
CYP3a4-sub 0.103
CL 5.655
T12 0.818
hERG 0.131
Ames 0.188
ROA 0.065
SkinSen 0.966
Carcinogencity 0.04
EI 0.977
Respiratory 0.778
NR-Aromatase 0.7
Antiviral Yes
Prediction 0.626958