Chemoinformaics analysis of 7-Hydroxy-6-[2-(R)-hydroxy-3-methyl-but3-enyl]coumarin


Molecular Weight 246.262 nRot 3
Heavy Atom Molecular Weight 232.15 nRig 13
Exact Molecular Weight 246.089 nRing 2
Solubility: LogS -2.606 nHRing 1
Solubility: LogP 1.781 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 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 35.9231
nHD 2 BPOL 16.6489
QED 0.641
Synth 3.11
Natural Product Likeliness 1.997
NR-PPAR-gamma 0.214
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.989
HIA 0.01
CACO-2 -4.824
MDCK 0.0000113
BBB 0.009
PPB 0.837355
VDSS 0.739
FU 0.194228
CYP1A2-inh 0.819
CYP1A2-sub 0.862
CYP2c19-inh 0.114
CYP2c19-sub 0.063
CYP2c9-inh 0.098
CYP2c9-sub 0.783
CYP2d6-inh 0.181
CYP2d6-sub 0.782
CYP3a4-inh 0.04
CYP3a4-sub 0.231
CL 11.491
T12 0.704
hERG 0.037
Ames 0.043
ROA 0.355
SkinSen 0.57
Carcinogencity 0.719
EI 0.961
Respiratory 0.387
NR-Aromatase 0.297
Antiviral No
Prediction 0.662616