Chemoinformaics analysis of 5-Isopropenyl-2-methylcyclopent-1-enecarboxaldehyde


Molecular Weight 150.221 nRot 2
Heavy Atom Molecular Weight 136.109 nRig 7
Exact Molecular Weight 150.104 nRing 1
Solubility: LogS -2.443 nHRing 0
Solubility: LogP 2.393 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 0.436
Synth 3.838
Natural Product Likeliness 1.75
NR-PPAR-gamma 0.475
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.005
HIA 0.016
CACO-2 -4.432
MDCK 0.0000242
BBB 0.974
PPB 0.618412
VDSS 1.886
FU 0.239909
CYP1A2-inh 0.33
CYP1A2-sub 0.623
CYP2c19-inh 0.25
CYP2c19-sub 0.893
CYP2c9-inh 0.03
CYP2c9-sub 0.463
CYP2d6-inh 0.026
CYP2d6-sub 0.703
CYP3a4-inh 0.047
CYP3a4-sub 0.376
CL 4.706
T12 0.443
hERG 0.006
Ames 0.085
ROA 0.033
SkinSen 0.183
Carcinogencity 0.886
EI 0.847
Respiratory 0.973
NR-Aromatase 0.359
Antiviral No
Prediction 0.932282