Chemoinformaics analysis of (3S)-2,2,3-trimethyl-3-(4-methylphenyl)cyclopentan-1-one


Molecular Weight 216.324 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 12
Exact Molecular Weight 216.151 nRing 2
Solubility: LogS -3.419 nHRing 0
Solubility: LogP 3.415 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 20 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 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 39.1879
nHD 0 BPOL 20.9321
QED 0.7
Synth 2.893
Natural Product Likeliness 1.301
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.845
Pgp-sub 0.01
HIA 0.009
CACO-2 -4.689
MDCK 0.0000207
BBB 0.283
PPB 0.901109
VDSS 1.01
FU 0.107962
CYP1A2-inh 0.657
CYP1A2-sub 0.92
CYP2c19-inh 0.843
CYP2c19-sub 0.95
CYP2c9-inh 0.439
CYP2c9-sub 0.834
CYP2d6-inh 0.076
CYP2d6-sub 0.684
CYP3a4-inh 0.507
CYP3a4-sub 0.745
CL 13.697
T12 0.462
hERG 0.04
Ames 0.016
ROA 0.515
SkinSen 0.202
Carcinogencity 0.475
EI 0.862
Respiratory 0.956
NR-Aromatase 0.128
Antiviral Yes
Prediction 0.784483