Chemoinformaics analysis of 1-Methyl-4-(1,2,2-trimethylcyclopentyl)-1,4-cyclohexadiene


Molecular Weight 204.357 nRot 1
Heavy Atom Molecular Weight 180.165 nRig 11
Exact Molecular Weight 204.188 nRing 2
Solubility: LogS -5.581 nHRing 0
Solubility: LogP 5.893 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 41.053
nHD 0 BPOL 24.077
QED 0.535
Synth 3.922
Natural Product Likeliness 2.837
NR-PPAR-gamma 0.014
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.623
Pgp-sub 0
HIA 0.003
CACO-2 -4.446
MDCK 0.0000124
BBB 0.108
PPB 0.961146
VDSS 4.205
FU 0.0497499
CYP1A2-inh 0.431
CYP1A2-sub 0.444
CYP2c19-inh 0.568
CYP2c19-sub 0.93
CYP2c9-inh 0.425
CYP2c9-sub 0.876
CYP2d6-inh 0.052
CYP2d6-sub 0.582
CYP3a4-inh 0.477
CYP3a4-sub 0.246
CL 10.749
T12 0.086
hERG 0.002
Ames 0.006
ROA 0.024
SkinSen 0.076
Carcinogencity 0.927
EI 0.964
Respiratory 0.914
NR-Aromatase 0.133
Antiviral Yes
Prediction 0.889931