Chemoinformaics analysis of Benthamic acid methyl ester


Molecular Weight 486.737 nRot 1
Heavy Atom Molecular Weight 436.337 nRig 27
Exact Molecular Weight 486.371 nRing 5
Solubility: LogS -4.655 nHRing 0
Solubility: LogP 5.709 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 85 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 31 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 88.3176
nHD 2 BPOL 52.7644
QED 0.337
Synth 4.885
Natural Product Likeliness 3.186
NR-PPAR-gamma 0.369
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.906
Pgp-sub 0
HIA 0.011
CACO-2 -4.935
MDCK 0.0000172
BBB 0.831
PPB 0.963828
VDSS 1.218
FU 0.0306848
CYP1A2-inh 0.008
CYP1A2-sub 0.568
CYP2c19-inh 0.05
CYP2c19-sub 0.958
CYP2c9-inh 0.149
CYP2c9-sub 0.163
CYP2d6-inh 0.034
CYP2d6-sub 0.698
CYP3a4-inh 0.364
CYP3a4-sub 0.663
CL 14.048
T12 0.013
hERG 0.002
Ames 0.034
ROA 0.226
SkinSen 0.011
Carcinogencity 0.021
EI 0.185
Respiratory 0.982
NR-Aromatase 0.882
Antiviral Yes
Prediction 0.587515