Chemoinformaics analysis of BICYCLO[4.3.0]NONANE, 2,2,6,7-TETRAMETHYL-7-HYDROXY-


Molecular Weight 196.334 nRot 0
Heavy Atom Molecular Weight 172.142 nRig 10
Exact Molecular Weight 196.183 nRing 2
Solubility: LogS -3.383 nHRing 0
Solubility: LogP 3.778 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 38.515
nHD 1 BPOL 24.077
QED 0.63
Synth 3.726
Natural Product Likeliness 2.691
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.016
Pgp-sub 0
HIA 0.008
CACO-2 -4.508
MDCK 0.0000145
BBB 0.238
PPB 0.929269
VDSS 1.344
FU 0.138643
CYP1A2-inh 0.103
CYP1A2-sub 0.622
CYP2c19-inh 0.2
CYP2c19-sub 0.943
CYP2c9-inh 0.214
CYP2c9-sub 0.739
CYP2d6-inh 0.011
CYP2d6-sub 0.605
CYP3a4-inh 0.089
CYP3a4-sub 0.297
CL 10.452
T12 0.18
hERG 0.018
Ames 0.008
ROA 0.048
SkinSen 0.231
Carcinogencity 0.04
EI 0.861
Respiratory 0.885
NR-Aromatase 0.085
Antiviral Yes
Prediction 0.792807