Chemoinformaics analysis of Pongol methyl ether


Molecular Weight 292.29 nRot 2
Heavy Atom Molecular Weight 280.194 nRig 22
Exact Molecular Weight 292.074 nRing 4
Solubility: LogS -6.481 nHRing 2
Solubility: LogP 4.428 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 19
No. of Oxygen atom 4 No. of Arom Bond 21
nHA 4 APOL 41.2695
nHD 0 BPOL 18.1145
QED 0.555
Synth 2.283
Natural Product Likeliness 0.562
NR-PPAR-gamma 0.059
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.975
Pgp-sub 0.03
HIA 0.007
CACO-2 -4.693
MDCK 0.0000288
BBB 0.009
PPB 0.923695
VDSS 0.744
FU 0.0698135
CYP1A2-inh 0.983
CYP1A2-sub 0.875
CYP2c19-inh 0.816
CYP2c19-sub 0.067
CYP2c9-inh 0.624
CYP2c9-sub 0.924
CYP2d6-inh 0.678
CYP2d6-sub 0.929
CYP3a4-inh 0.812
CYP3a4-sub 0.192
CL 5.625
T12 0.164
hERG 0.04
Ames 0.371
ROA 0.662
SkinSen 0.158
Carcinogencity 0.769
EI 0.681
Respiratory 0.872
NR-Aromatase 0.898
Antiviral Yes
Prediction 0.618118