Chemoinformaics analysis of 3,6-DIMETHYL-2,3,4,5,8,9-HEXAHYDROBENZOFURAN


Molecular Weight 152.237 nRot 0
Heavy Atom Molecular Weight 136.109 nRig 10
Exact Molecular Weight 152.12 nRing 2
Solubility: LogS -2.62 nHRing 1
Solubility: LogP 2.872 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 27 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 28.1707
nHD 0 BPOL 17.7873
QED 0.484
Synth 4.056
Natural Product Likeliness 2.789
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.005
CACO-2 -4.449
MDCK 0.0000221
BBB 0.673
PPB 0.908434
VDSS 1.285
FU 0.0746329
CYP1A2-inh 0.189
CYP1A2-sub 0.717
CYP2c19-inh 0.078
CYP2c19-sub 0.908
CYP2c9-inh 0.057
CYP2c9-sub 0.229
CYP2d6-inh 0.009
CYP2d6-sub 0.559
CYP3a4-inh 0.025
CYP3a4-sub 0.322
CL 6.188
T12 0.209
hERG 0.021
Ames 0.681
ROA 0.107
SkinSen 0.077
Carcinogencity 0.516
EI 0.801
Respiratory 0.225
NR-Aromatase 0.008
Antiviral No
Prediction 0.937052