Chemoinformaics analysis of 3,7,7-Trimethylcyclohepta-1,3,5-triene


Molecular Weight 134.222 nRot 0
Heavy Atom Molecular Weight 120.11 nRig 7
Exact Molecular Weight 134.11 nRing 1
Solubility: LogS -3.949 nHRing 0
Solubility: LogP 4.101 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 26.0351
nHD 0 BPOL 14.0449
QED 0.477
Synth 3.413
Natural Product Likeliness 2.786
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.034
Pgp-sub 0.003
HIA 0.004
CACO-2 -4.46
MDCK 0.0000324
BBB 0.276
PPB 0.892051
VDSS 2.587
FU 0.138007
CYP1A2-inh 0.226
CYP1A2-sub 0.47
CYP2c19-inh 0.211
CYP2c19-sub 0.888
CYP2c9-inh 0.078
CYP2c9-sub 0.503
CYP2d6-inh 0.902
CYP2d6-sub 0.765
CYP3a4-inh 0.203
CYP3a4-sub 0.498
CL 2.943
T12 0.704
hERG 0.042
Ames 0.064
ROA 0.553
SkinSen 0.961
Carcinogencity 0.713
EI 0.985
Respiratory 0.958
NR-Aromatase 0.011
Antiviral No
Prediction 0.947161