Chemoinformaics analysis of 4a, 5,6,7,7a-hexahydrocyclopetan pyran-4,7-dicaroxylate


Molecular Weight 150.221 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 11
Exact Molecular Weight 150.104 nRing 2
Solubility: LogS -2.451 nHRing 1
Solubility: LogP 2.886 No. of Aliphatic Rings 2
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 1
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 1
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 15.7809
QED 0.52
Synth 4.555
Natural Product Likeliness 2.176
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.041
HIA 0.01
CACO-2 -4.37
MDCK 0.0000302
BBB 0.475
PPB 0.818972
VDSS 1.446
FU 0.167799
CYP1A2-inh 0.452
CYP1A2-sub 0.725
CYP2c19-inh 0.111
CYP2c19-sub 0.787
CYP2c9-inh 0.028
CYP2c9-sub 0.107
CYP2d6-inh 0.019
CYP2d6-sub 0.724
CYP3a4-inh 0.451
CYP3a4-sub 0.283
CL 2.372
T12 0.476
hERG 0.02
Ames 0.091
ROA 0.659
SkinSen 0.571
Carcinogencity 0.263
EI 0.993
Respiratory 0.178
NR-Aromatase 0.013
Antiviral No
Prediction 0.93719