Chemoinformaics analysis of 3,4-methylenedioxy-10-methoxy-7-oxo[2] benzopyrano[4,3-b]benzopyran


Molecular Weight 324.288 nRot 1
Heavy Atom Molecular Weight 312.192 nRig 26
Exact Molecular Weight 324.063 nRing 5
Solubility: LogS -5.906 nHRing 3
Solubility: LogP 3.596 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 42.8735
nHD 0 BPOL 21.5865
QED 0.685
Synth 2.669
Natural Product Likeliness 0.906
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.982
Pgp-sub 0
HIA 0.002
CACO-2 -4.841
MDCK 0.0000361
BBB 0.036
PPB 0.938447
VDSS 0.78
FU 0.0559829
CYP1A2-inh 0.939
CYP1A2-sub 0.685
CYP2c19-inh 0.951
CYP2c19-sub 0.12
CYP2c9-inh 0.782
CYP2c9-sub 0.924
CYP2d6-inh 0.684
CYP2d6-sub 0.924
CYP3a4-inh 0.924
CYP3a4-sub 0.145
CL 9.591
T12 0.16
hERG 0.063
Ames 0.724
ROA 0.123
SkinSen 0.09
Carcinogencity 0.916
EI 0.263
Respiratory 0.152
NR-Aromatase 0.669
Antiviral Yes
Prediction 0.829722