Chemoinformaics analysis of panaxoside a progenin i


Molecular Weight 638.883 nRot 7
Heavy Atom Molecular Weight 576.387 nRig 27
Exact Molecular Weight 638.439 nRing 5
Solubility: LogS -3.441 nHRing 1
Solubility: LogP 3.416 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 107 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 45 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 62 No. of Saturated Hetero Cycles 1
No. of Carbon atom 36 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 9 APOL 108.679
nHD 7 BPOL 65.6708
QED 0.208
Synth 5.57
Natural Product Likeliness 3.012
NR-PPAR-gamma 0.042
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.917
Pgp-sub 0.018
HIA 0.927
CACO-2 -4.994
MDCK 0.0000504
BBB 0.079
PPB 0.881454
VDSS 0.845
FU 0.0690551
CYP1A2-inh 0.001
CYP1A2-sub 0.114
CYP2c19-inh 0.001
CYP2c19-sub 0.807
CYP2c9-inh 0.003
CYP2c9-sub 0.236
CYP2d6-inh 0
CYP2d6-sub 0.113
CYP3a4-inh 0.032
CYP3a4-sub 0.073
CL 3.983
T12 0.033
hERG 0.038
Ames 0.042
ROA 0.316
SkinSen 0.036
Carcinogencity 0.007
EI 0.004
Respiratory 0.863
NR-Aromatase 0.397
Antiviral Yes
Prediction 0.751167