Chemoinformaics analysis of Hexadecahydrocyclobuta[1,2:3,4]dicyclooctene


Molecular Weight 220.4 nRot 0
Heavy Atom Molecular Weight 192.176 nRig 18
Exact Molecular Weight 220.219 nRing 3
Solubility: LogS -6.829 nHRing 0
Solubility: LogP 6.619 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 44 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 45.3902
nHD 0 BPOL 28.0898
QED 0.528
Synth 1.775
Natural Product Likeliness 0.314
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0
HIA 0.002
CACO-2 -4.736
MDCK 0.0000123
BBB 0.027
PPB 0.963969
VDSS 3.058
FU 0.00776427
CYP1A2-inh 0.072
CYP1A2-sub 0.233
CYP2c19-inh 0.458
CYP2c19-sub 0.129
CYP2c9-inh 0.17
CYP2c9-sub 0.602
CYP2d6-inh 0.513
CYP2d6-sub 0.08
CYP3a4-inh 0.183
CYP3a4-sub 0.19
CL 5.178
T12 0.033
hERG 0.089
Ames 0.01
ROA 0.134
SkinSen 0.941
Carcinogencity 0.042
EI 0.987
Respiratory 0.375
NR-Aromatase 0.046
Antiviral Yes
Prediction 0.828572