Chemoinformaics analysis of 5,5,9,14-TETRAMETHYLTETRACYCLO[11.2.1.01,10.04,9]HEXADEC-14-ENE


Molecular Weight 272.476 nRot 0
Heavy Atom Molecular Weight 240.22 nRig 25
Exact Molecular Weight 272.25 nRing 4
Solubility: LogS -1.11 nHRing 0
Solubility: LogP -0.396 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 52 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 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 54.7374
nHD 0 BPOL 32.1026
QED 0.059
Synth 5.737
Natural Product Likeliness 2.959
NR-PPAR-gamma 0.016
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.981
HIA 0.993
CACO-2 -6.233
MDCK 0.000162045
BBB 0.215
PPB 0.338348
VDSS 0.266
FU 0.351817
CYP1A2-inh 0.001
CYP1A2-sub 0.023
CYP2c19-inh 0.007
CYP2c19-sub 0.056
CYP2c9-inh 0.001
CYP2c9-sub 0.045
CYP2d6-inh 0.003
CYP2d6-sub 0.066
CYP3a4-inh 0.014
CYP3a4-sub 0.063
CL 1.29
T12 0.236
hERG 0.033
Ames 0.053
ROA 0.854
SkinSen 0.019
Carcinogencity 0.865
EI 0.005
Respiratory 0.056
NR-Aromatase 0.02
Antiviral No
Prediction 0.652123