Chemoinformaics analysis of 7-Formylcyclopenta[c]pyran-4-carboxylic acid


Molecular Weight 474.33 nRot 6
Heavy Atom Molecular Weight 460.218 nRig 26
Exact Molecular Weight 474.043 nRing 3
Solubility: LogS -6.284 nHRing 0
Solubility: LogP 5.624 No. of Aliphatic Rings 0
Acid Count 3 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 3
nHetero 13 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 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 13 No. of Arom Bond 18
nHA 10 APOL 54.8311
nHD 9 BPOL 18.3849
QED 0.663
Synth 5.632
Natural Product Likeliness 1.612
NR-PPAR-gamma 0.969
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.999
Pgp-sub 0.004
HIA 0.004
CACO-2 -4.993
MDCK 0.0000225
BBB 0.03
PPB 1.00194
VDSS 2.499
FU 0.0240829
CYP1A2-inh 0.492
CYP1A2-sub 0.596
CYP2c19-inh 0.853
CYP2c19-sub 0.854
CYP2c9-inh 0.921
CYP2c9-sub 0.106
CYP2d6-inh 0.771
CYP2d6-sub 0.182
CYP3a4-inh 0.955
CYP3a4-sub 0.375
CL 9.335
T12 0.021
hERG 0.365
Ames 0.017
ROA 0.878
SkinSen 0.96
Carcinogencity 0.856
EI 0.021
Respiratory 0.804
NR-Aromatase 0.901
Antiviral Yes
Prediction 0.802929