Chemoinformaics analysis of 1,5,5-Trimethyl-6-methylene-cyclohexene


Molecular Weight 136.238 nRot 0
Heavy Atom Molecular Weight 120.11 nRig 7
Exact Molecular Weight 136.125 nRing 1
Solubility: LogS -4.238 nHRing 0
Solubility: LogP 4.149 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 26 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 16 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 27.3687
nHD 0 BPOL 16.0513
QED 0.479
Synth 3.375
Natural Product Likeliness 2.55
NR-PPAR-gamma 0.013
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.008
Pgp-sub 0
HIA 0.003
CACO-2 -4.405
MDCK 0.000012
BBB 0.383
PPB 0.772352
VDSS 3.158
FU 0.385617
CYP1A2-inh 0.882
CYP1A2-sub 0.866
CYP2c19-inh 0.399
CYP2c19-sub 0.886
CYP2c9-inh 0.226
CYP2c9-sub 0.775
CYP2d6-inh 0.293
CYP2d6-sub 0.821
CYP3a4-inh 0.03
CYP3a4-sub 0.267
CL 6.935
T12 0.325
hERG 0.026
Ames 0.006
ROA 0.367
SkinSen 0.918
Carcinogencity 0.489
EI 0.969
Respiratory 0.931
NR-Aromatase 0.02
Antiviral No
Prediction 0.938956