Chemoinformaics analysis of Pongaflavone/karanjachromene


Molecular Weight 334.371 nRot 2
Heavy Atom Molecular Weight 316.227 nRig 23
Exact Molecular Weight 334.121 nRing 4
Solubility: LogS -4.572 nHRing 2
Solubility: LogP 4.814 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 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 16
No. of Oxygen atom 4 No. of Arom Bond 17
nHA 4 APOL 50.2803
nHD 0 BPOL 24.1337
QED 0.684
Synth 2.6
Natural Product Likeliness 1.735
NR-PPAR-gamma 0.868
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 1
Pgp-sub 0
HIA 0.008
CACO-2 -4.672
MDCK 0.0000158
BBB 0.024
PPB 0.967638
VDSS 0.489
FU 0.0309302
CYP1A2-inh 0.924
CYP1A2-sub 0.711
CYP2c19-inh 0.931
CYP2c19-sub 0.207
CYP2c9-inh 0.905
CYP2c9-sub 0.855
CYP2d6-inh 0.73
CYP2d6-sub 0.521
CYP3a4-inh 0.816
CYP3a4-sub 0.269
CL 2.277
T12 0.146
hERG 0.03
Ames 0.523
ROA 0.393
SkinSen 0.218
Carcinogencity 0.921
EI 0.057
Respiratory 0.909
NR-Aromatase 0.944
Antiviral Yes
Prediction 0.82239