Chemoinformaics analysis of Bayachinine:Ldlo=>1


Molecular Weight 338.403 nRot 4
Heavy Atom Molecular Weight 316.227 nRig 19
Exact Molecular Weight 338.152 nRing 3
Solubility: LogS -4.711 nHRing 1
Solubility: LogP 4.872 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 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 21 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 52.9474
nHD 1 BPOL 26.4106
QED 0.827
Synth 2.996
Natural Product Likeliness 1.75
NR-PPAR-gamma 0.469
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.011
Pgp-sub 0.004
HIA 0.005
CACO-2 -4.646
MDCK 0.0000145
BBB 0.065
PPB 0.975104
VDSS 0.7
FU 0.0319112
CYP1A2-inh 0.508
CYP1A2-sub 0.857
CYP2c19-inh 0.967
CYP2c19-sub 0.369
CYP2c9-inh 0.926
CYP2c9-sub 0.939
CYP2d6-inh 0.651
CYP2d6-sub 0.869
CYP3a4-inh 0.713
CYP3a4-sub 0.282
CL 15.191
T12 0.242
hERG 0.035
Ames 0.546
ROA 0.22
SkinSen 0.189
Carcinogencity 0.433
EI 0.419
Respiratory 0.604
NR-Aromatase 0.553
Antiviral Yes
Prediction 0.575213