Chemoinformaics analysis of 3,4-dihydrocoumarin


Molecular Weight 148.161 nRot 0
Heavy Atom Molecular Weight 140.097 nRig 12
Exact Molecular Weight 148.052 nRing 2
Solubility: LogS -2.787 nHRing 1
Solubility: LogP 2.04 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 21.9683
nHD 0 BPOL 10.6297
QED 0.412
Synth 2.091
Natural Product Likeliness 0.801
NR-PPAR-gamma 0.149
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.023
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.501
MDCK 0.0000303
BBB 0.868
PPB 0.772678
VDSS 0.465
FU 0.219941
CYP1A2-inh 0.964
CYP1A2-sub 0.147
CYP2c19-inh 0.713
CYP2c19-sub 0.167
CYP2c9-inh 0.152
CYP2c9-sub 0.743
CYP2d6-inh 0.008
CYP2d6-sub 0.762
CYP3a4-inh 0.017
CYP3a4-sub 0.24
CL 10.207
T12 0.83
hERG 0.008
Ames 0.069
ROA 0.045
SkinSen 0.943
Carcinogencity 0.796
EI 0.979
Respiratory 0.373
NR-Aromatase 0.017
Antiviral No
Prediction 0.858512