Chemoinformaics analysis of 20(R)-PROTOPANAXADIOL


Molecular Weight 460.743 nRot 4
Heavy Atom Molecular Weight 408.327 nRig 21
Exact Molecular Weight 460.392 nRing 4
Solubility: LogS -4.095 nHRing 0
Solubility: LogP 6.068 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 85 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 87.1792
nHD 3 BPOL 52.1668
QED 0.42
Synth 4.84
Natural Product Likeliness 3.146
NR-PPAR-gamma 0.02
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.377
Pgp-sub 0.001
HIA 0.031
CACO-2 -4.783
MDCK 0.000012
BBB 0.828
PPB 0.985824
VDSS 1.124
FU 0.0264227
CYP1A2-inh 0.011
CYP1A2-sub 0.267
CYP2c19-inh 0.032
CYP2c19-sub 0.943
CYP2c9-inh 0.089
CYP2c9-sub 0.478
CYP2d6-inh 0.008
CYP2d6-sub 0.263
CYP3a4-inh 0.129
CYP3a4-sub 0.309
CL 20.654
T12 0.023
hERG 0.048
Ames 0.01
ROA 0.145
SkinSen 0.253
Carcinogencity 0.008
EI 0.016
Respiratory 0.793
NR-Aromatase 0.128
Antiviral No
Prediction 0.740158