Chemoinformaics analysis of 6-Hydroxy-7- methoxylcoumarin


Molecular Weight 192.17 nRot 1
Heavy Atom Molecular Weight 184.106 nRig 12
Exact Molecular Weight 192.042 nRing 2
Solubility: LogS -2.206 nHRing 1
Solubility: LogP 1.186 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 25.2423
nHD 1 BPOL 12.3657
QED 0.695
Synth 2.05
Natural Product Likeliness 1.036
NR-PPAR-gamma 0.033
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.945
HIA 0.009
CACO-2 -4.727
MDCK 0.0000161
BBB 0.166
PPB 0.833588
VDSS 0.691
FU 0.194705
CYP1A2-inh 0.969
CYP1A2-sub 0.949
CYP2c19-inh 0.164
CYP2c19-sub 0.076
CYP2c9-inh 0.05
CYP2c9-sub 0.839
CYP2d6-inh 0.446
CYP2d6-sub 0.868
CYP3a4-inh 0.312
CYP3a4-sub 0.3
CL 13.326
T12 0.837
hERG 0.097
Ames 0.061
ROA 0.068
SkinSen 0.563
Carcinogencity 0.602
EI 0.978
Respiratory 0.22
NR-Aromatase 0.071
Antiviral No
Prediction 0.76216