Chemoinformaics analysis of 2-Hydroxyfuranodiene


Molecular Weight 232.323 nRot 0
Heavy Atom Molecular Weight 212.163 nRig 14
Exact Molecular Weight 232.146 nRing 2
Solubility: LogS -4.344 nHRing 1
Solubility: LogP 2.821 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 1
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 5
No. of Oxygen atom 2 No. of Arom Bond 5
nHA 2 APOL 39.9899
nHD 1 BPOL 21.8001
QED 0.696
Synth 4.366
Natural Product Likeliness 2.814
NR-PPAR-gamma 0.244
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.012
Pgp-sub 0.185
HIA 0.558
CACO-2 -4.636
MDCK 0.0000235
BBB 0.252
PPB 0.921633
VDSS 0.528
FU 0.0297365
CYP1A2-inh 0.229
CYP1A2-sub 0.433
CYP2c19-inh 0.438
CYP2c19-sub 0.255
CYP2c9-inh 0.198
CYP2c9-sub 0.68
CYP2d6-inh 0.064
CYP2d6-sub 0.863
CYP3a4-inh 0.102
CYP3a4-sub 0.3
CL 8.886
T12 0.634
hERG 0.006
Ames 0.016
ROA 0.251
SkinSen 0.248
Carcinogencity 0.104
EI 0.015
Respiratory 0.678
NR-Aromatase 0.037
Antiviral Yes
Prediction 0.843442