Chemoinformaics analysis of 4-HYDROXYDIHYDROAGAROFURAN


Molecular Weight 238.371 nRot 0
Heavy Atom Molecular Weight 212.163 nRig 14
Exact Molecular Weight 238.193 nRing 3
Solubility: LogS -2.959 nHRing 1
Solubility: LogP 3.347 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 43 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 43.9906
nHD 1 BPOL 27.8194
QED 0.702
Synth 5.68
Natural Product Likeliness 3.095
NR-PPAR-gamma 0.025
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.011
Pgp-sub 0
HIA 0.007
CACO-2 -4.579
MDCK 0.0000224
BBB 0.431
PPB 0.9149
VDSS 1.486
FU 0.0827334
CYP1A2-inh 0.029
CYP1A2-sub 0.944
CYP2c19-inh 0.123
CYP2c19-sub 0.937
CYP2c9-inh 0.187
CYP2c9-sub 0.202
CYP2d6-inh 0.01
CYP2d6-sub 0.377
CYP3a4-inh 0.196
CYP3a4-sub 0.873
CL 10.179
T12 0.208
hERG 0.028
Ames 0.015
ROA 0.045
SkinSen 0.12
Carcinogencity 0.773
EI 0.229
Respiratory 0.894
NR-Aromatase 0.843
Antiviral Yes
Prediction 0.880516