Chemoinformaics analysis of Isopterocarpolone


Molecular Weight 236.355 nRot 1
Heavy Atom Molecular Weight 212.163 nRig 12
Exact Molecular Weight 236.178 nRing 2
Solubility: LogS -1.574 nHRing 0
Solubility: LogP 2.576 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 42.657
nHD 1 BPOL 24.945
QED 0.71
Synth 4.074
Natural Product Likeliness 2.247
NR-PPAR-gamma 0.081
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.103
Pgp-sub 0.011
HIA 0.004
CACO-2 -4.845
MDCK 0.0000146
BBB 0.952
PPB 0.70948
VDSS 0.964
FU 0.200657
CYP1A2-inh 0.023
CYP1A2-sub 0.238
CYP2c19-inh 0.05
CYP2c19-sub 0.826
CYP2c9-inh 0.113
CYP2c9-sub 0.203
CYP2d6-inh 0.007
CYP2d6-sub 0.095
CYP3a4-inh 0.145
CYP3a4-sub 0.304
CL 9.273
T12 0.732
hERG 0.005
Ames 0.011
ROA 0.054
SkinSen 0.707
Carcinogencity 0.428
EI 0.925
Respiratory 0.974
NR-Aromatase 0.046
Antiviral Yes
Prediction 0.921397