Chemoinformaics analysis of 3,7-DIMETHYL-4,5,6,9-TETRAHYDROCOUMARAN


Molecular Weight 152.237 nRot 0
Heavy Atom Molecular Weight 136.109 nRig 10
Exact Molecular Weight 152.12 nRing 2
Solubility: LogS -2.766 nHRing 1
Solubility: LogP 2.731 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 27 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 28.1707
nHD 0 BPOL 17.7873
QED 0.484
Synth 4.288
Natural Product Likeliness 2.411
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.444
MDCK 0.0000224
BBB 0.589
PPB 0.889326
VDSS 1.525
FU 0.0887473
CYP1A2-inh 0.151
CYP1A2-sub 0.684
CYP2c19-inh 0.058
CYP2c19-sub 0.898
CYP2c9-inh 0.039
CYP2c9-sub 0.104
CYP2d6-inh 0.009
CYP2d6-sub 0.54
CYP3a4-inh 0.05
CYP3a4-sub 0.355
CL 7.667
T12 0.213
hERG 0.021
Ames 0.711
ROA 0.052
SkinSen 0.101
Carcinogencity 0.674
EI 0.844
Respiratory 0.198
NR-Aromatase 0.005
Antiviral No
Prediction 0.937052