Chemoinformaics analysis of 2-PHENETYLOXY-5-PENTYLTETRAHYDROFURAN


Molecular Weight 278.392 nRot 8
Heavy Atom Molecular Weight 252.184 nRig 11
Exact Molecular Weight 278.188 nRing 2
Solubility: LogS -4.783 nHRing 1
Solubility: LogP 4.312 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 17 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 48.1326
nHD 0 BPOL 31.2914
QED 0.653
Synth 2.915
Natural Product Likeliness 0.431
NR-PPAR-gamma 0.023
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.846
Pgp-sub 0.005
HIA 0.001
CACO-2 -4.433
MDCK 0.0000242
BBB 0.171
PPB 0.972427
VDSS 1.292
FU 0.0151415
CYP1A2-inh 0.707
CYP1A2-sub 0.883
CYP2c19-inh 0.827
CYP2c19-sub 0.875
CYP2c9-inh 0.301
CYP2c9-sub 0.816
CYP2d6-inh 0.071
CYP2d6-sub 0.878
CYP3a4-inh 0.308
CYP3a4-sub 0.465
CL 11.427
T12 0.292
hERG 0.247
Ames 0.021
ROA 0.013
SkinSen 0.825
Carcinogencity 0.581
EI 0.409
Respiratory 0.066
NR-Aromatase 0.8
Antiviral Yes
Prediction 0.617762