Chemoinformaics analysis of 5,5,9-TRIMETHYL-14-METHYLIDENETETRACYCLO[11.2.1.01,10.04,9]HEXADECANE


Molecular Weight 272.476 nRot 0
Heavy Atom Molecular Weight 240.22 nRig 17
Exact Molecular Weight 272.25 nRing 4
Solubility: LogS -3.274 nHRing 0
Solubility: LogP 1.079 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 4
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 4
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 0.514
Synth 3.461
Natural Product Likeliness 2.109
NR-PPAR-gamma 0.741
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.006
HIA 0.186
CACO-2 -5.635
MDCK 0.00000498
BBB 0.024
PPB 0.867899
VDSS 0.588
FU 0.105117
CYP1A2-inh 0.253
CYP1A2-sub 0.351
CYP2c19-inh 0.094
CYP2c19-sub 0.058
CYP2c9-inh 0.526
CYP2c9-sub 0.925
CYP2d6-inh 0.224
CYP2d6-sub 0.48
CYP3a4-inh 0.181
CYP3a4-sub 0.264
CL 17.691
T12 0.84
hERG 0.048
Ames 0.592
ROA 0.459
SkinSen 0.956
Carcinogencity 0.088
EI 0.915
Respiratory 0.206
NR-Aromatase 0.645
Antiviral No
Prediction 0.653218