Chemoinformaics analysis of 5-Geranyloxy-7-methoxycoumarin


Molecular Weight 328.408 nRot 7
Heavy Atom Molecular Weight 304.216 nRig 14
Exact Molecular Weight 328.167 nRing 2
Solubility: LogS -6.078 nHRing 1
Solubility: LogP 5.226 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 2.58
Natural Product Likeliness 1.407
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.812
Pgp-sub 0.011
HIA 0.01
CACO-2 -4.754
MDCK 0.0000215
BBB 0.029
PPB 0.924768
VDSS 0.771
FU 0.0742109
CYP1A2-inh 0.971
CYP1A2-sub 0.88
CYP2c19-inh 0.918
CYP2c19-sub 0.344
CYP2c9-inh 0.84
CYP2c9-sub 0.929
CYP2d6-inh 0.781
CYP2d6-sub 0.914
CYP3a4-inh 0.778
CYP3a4-sub 0.222
CL 11.433
T12 0.175
hERG 0.049
Ames 0.011
ROA 0.009
SkinSen 0.823
Carcinogencity 0.072
EI 0.828
Respiratory 0.111
NR-Aromatase 0.075
Antiviral Yes
Prediction 0.701237