Chemoinformaics analysis of Demethylracemosol


Molecular Weight 326.392 nRot 0
Heavy Atom Molecular Weight 304.216 nRig 21
Exact Molecular Weight 326.152 nRing 4
Solubility: LogS -3.422 nHRing 1
Solubility: LogP 4.757 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 46 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 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 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 51.2774
nHD 3 BPOL 23.8066
QED 0.642
Synth 3.435
Natural Product Likeliness 1.885
NR-PPAR-gamma 0.984
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.149
Pgp-sub 0.005
HIA 0.008
CACO-2 -4.929
MDCK 0.0000212
BBB 0.044
PPB 0.994249
VDSS 0.925
FU 0.0110304
CYP1A2-inh 0.201
CYP1A2-sub 0.959
CYP2c19-inh 0.363
CYP2c19-sub 0.522
CYP2c9-inh 0.382
CYP2c9-sub 0.943
CYP2d6-inh 0.463
CYP2d6-sub 0.629
CYP3a4-inh 0.141
CYP3a4-sub 0.669
CL 8.664
T12 0.558
hERG 0.033
Ames 0.066
ROA 0.267
SkinSen 0.918
Carcinogencity 0.211
EI 0.658
Respiratory 0.328
NR-Aromatase 0.924
Antiviral Yes
Prediction 0.752342