Chemoinformaics analysis of 4-(1-cyclopenten-1-yl)-1-morpholino-1-cyclopentene


Molecular Weight 219.328 nRot 2
Heavy Atom Molecular Weight 198.16 nRig 16
Exact Molecular Weight 219.162 nRing 3
Solubility: LogS -3.1 nHRing 1
Solubility: LogP 2.8 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 37 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 1
No. of Carbon atom 14 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 39.2847
nHD 0 BPOL 24.5133
QED 0.662
Synth 3.579
Natural Product Likeliness 0.035
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.973
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.566
MDCK 0.0000176
BBB 0.717
PPB 0.585011
VDSS 0.946
FU 0.251922
CYP1A2-inh 0.159
CYP1A2-sub 0.262
CYP2c19-inh 0.662
CYP2c19-sub 0.832
CYP2c9-inh 0.239
CYP2c9-sub 0.387
CYP2d6-inh 0.057
CYP2d6-sub 0.854
CYP3a4-inh 0.222
CYP3a4-sub 0.433
CL 9.194
T12 0.558
hERG 0.021
Ames 0.027
ROA 0.067
SkinSen 0.92
Carcinogencity 0.919
EI 0.702
Respiratory 0.754
NR-Aromatase 0.041
Antiviral Yes
Prediction 0.880636