Chemoinformaics analysis of BETA-PELTATIN-A-METHYL-ETHER


Molecular Weight 428.437 nRot 5
Heavy Atom Molecular Weight 404.245 nRig 26
Exact Molecular Weight 428.147 nRing 5
Solubility: LogS -4.639 nHRing 2
Solubility: LogP 2.833 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 55 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 23 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 8 No. of Arom Bond 12
nHA 8 APOL 60.829
nHD 0 BPOL 37.097
QED 0.673
Synth 3.736
Natural Product Likeliness 1.518
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.971
Pgp-sub 0
HIA 0.002
CACO-2 -4.784
MDCK 0.0000359
BBB 0.028
PPB 0.954486
VDSS 1.062
FU 0.0463435
CYP1A2-inh 0.055
CYP1A2-sub 0.984
CYP2c19-inh 0.757
CYP2c19-sub 0.922
CYP2c9-inh 0.357
CYP2c9-sub 0.883
CYP2d6-inh 0.098
CYP2d6-sub 0.876
CYP3a4-inh 0.938
CYP3a4-sub 0.929
CL 10.155
T12 0.136
hERG 0.093
Ames 0.074
ROA 0.094
SkinSen 0.144
Carcinogencity 0.228
EI 0.081
Respiratory 0.588
NR-Aromatase 0.48
Antiviral Yes
Prediction 0.786415