Chemoinformaics analysis of 2-PENTYL-5-PROPYLRESORCINOL


Molecular Weight 222.328 nRot 6
Heavy Atom Molecular Weight 200.152 nRig 6
Exact Molecular Weight 222.162 nRing 1
Solubility: LogS -3.448 nHRing 0
Solubility: LogP 5.111 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 2 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 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 39.6534
nHD 2 BPOL 22.0706
QED 0.719
Synth 2.174
Natural Product Likeliness 0.767
NR-PPAR-gamma 0.958
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.156
Pgp-sub 0.003
HIA 0.004
CACO-2 -4.767
MDCK 0.0000207
BBB 0.31
PPB 0.971995
VDSS 2.627
FU 0.0266306
CYP1A2-inh 0.963
CYP1A2-sub 0.868
CYP2c19-inh 0.844
CYP2c19-sub 0.233
CYP2c9-inh 0.523
CYP2c9-sub 0.948
CYP2d6-inh 0.87
CYP2d6-sub 0.873
CYP3a4-inh 0.207
CYP3a4-sub 0.147
CL 9.609
T12 0.711
hERG 0.031
Ames 0.169
ROA 0.153
SkinSen 0.939
Carcinogencity 0.034
EI 0.965
Respiratory 0.357
NR-Aromatase 0.645
Antiviral Yes
Prediction 0.817113