Chemoinformaics analysis of 7-GERANYLOXY-6-METHOXYCOUMARIN


Molecular Weight 328.408 nRot 7
Heavy Atom Molecular Weight 304.216 nRig 14
Exact Molecular Weight 328.167 nRing 2
Solubility: LogS -5.739 nHRing 1
Solubility: LogP 5.549 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 4 No. of Arom Bond 11
nHA 4 APOL 52.611
nHD 0 BPOL 30.153
QED 0.537
Synth 2.543
Natural Product Likeliness 1.43
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.983
Pgp-sub 0.034
HIA 0.005
CACO-2 -4.702
MDCK 0.0000195
BBB 0.017
PPB 0.824286
VDSS 2.328
FU 0.100653
CYP1A2-inh 0.957
CYP1A2-sub 0.741
CYP2c19-inh 0.931
CYP2c19-sub 0.32
CYP2c9-inh 0.845
CYP2c9-sub 0.912
CYP2d6-inh 0.587
CYP2d6-sub 0.874
CYP3a4-inh 0.53
CYP3a4-sub 0.267
CL 13.808
T12 0.2
hERG 0.036
Ames 0.027
ROA 0.018
SkinSen 0.412
Carcinogencity 0.454
EI 0.211
Respiratory 0.063
NR-Aromatase 0.426
Antiviral Yes
Prediction 0.695099