Chemoinformaics analysis of 3-METHYL-6-PROPAN-2-YLIDENECYCLOHEX-2-EN-1-ONE


Molecular Weight 150.221 nRot 0
Heavy Atom Molecular Weight 136.109 nRig 21
Exact Molecular Weight 150.104 nRing 1
Solubility: LogS -2.343 nHRing 0
Solubility: LogP 1.21 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 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 1 No. of Arom Bond 0
nHA 1 APOL 26.8371
nHD 0 BPOL 14.9129
QED 0.899
Synth 4.713
Natural Product Likeliness 2.242
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.142
Pgp-sub 0.004
HIA 0.019
CACO-2 -4.753
MDCK 0.0000223
BBB 0.997
PPB 0.448034
VDSS 1.883
FU 0.606949
CYP1A2-inh 0.038
CYP1A2-sub 0.758
CYP2c19-inh 0.068
CYP2c19-sub 0.943
CYP2c9-inh 0.019
CYP2c9-sub 0.461
CYP2d6-inh 0.709
CYP2d6-sub 0.89
CYP3a4-inh 0.042
CYP3a4-sub 0.869
CL 14.318
T12 0.728
hERG 0.343
Ames 0.011
ROA 0.498
SkinSen 0.789
Carcinogencity 0.474
EI 0.01
Respiratory 0.925
NR-Aromatase 0.053
Antiviral No
Prediction 0.919663