Chemoinformaics analysis of 1-Acetyl-4-isopropenylcyclopentene


Molecular Weight 150.221 nRot 2
Heavy Atom Molecular Weight 136.109 nRig 7
Exact Molecular Weight 150.104 nRing 1
Solubility: LogS -1.962 nHRing 0
Solubility: LogP 2.103 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 0.552
Synth 4.256
Natural Product Likeliness 1.469
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.005
CACO-2 -4.34
MDCK 0.000027
BBB 0.991
PPB 0.576731
VDSS 0.915
FU 0.331589
CYP1A2-inh 0.156
CYP1A2-sub 0.929
CYP2c19-inh 0.171
CYP2c19-sub 0.848
CYP2c9-inh 0.046
CYP2c9-sub 0.427
CYP2d6-inh 0.018
CYP2d6-sub 0.892
CYP3a4-inh 0.208
CYP3a4-sub 0.294
CL 15.855
T12 0.785
hERG 0.004
Ames 0.007
ROA 0.04
SkinSen 0.07
Carcinogencity 0.3
EI 0.926
Respiratory 0.904
NR-Aromatase 0.004
Antiviral No
Prediction 0.939282