Chemoinformaics analysis of 20(R)-PROTOPANAXATRIOL


Molecular Weight 476.742 nRot 4
Heavy Atom Molecular Weight 424.326 nRig 21
Exact Molecular Weight 476.387 nRing 4
Solubility: LogS -3.833 nHRing 0
Solubility: LogP 5.062 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 86 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 4 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 4 No. of Arom Bond 0
nHA 4 APOL 87.9812
nHD 4 BPOL 52.1668
QED 0.406
Synth 5.052
Natural Product Likeliness 3.367
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.769
Pgp-sub 0.018
HIA 0.161
CACO-2 -4.785
MDCK 0.000015
BBB 0.536
PPB 0.949925
VDSS 1.094
FU 0.0399583
CYP1A2-inh 0.004
CYP1A2-sub 0.191
CYP2c19-inh 0.018
CYP2c19-sub 0.932
CYP2c9-inh 0.072
CYP2c9-sub 0.538
CYP2d6-inh 0.005
CYP2d6-sub 0.146
CYP3a4-inh 0.143
CYP3a4-sub 0.255
CL 19.344
T12 0.028
hERG 0.042
Ames 0.017
ROA 0.251
SkinSen 0.122
Carcinogencity 0.007
EI 0.008
Respiratory 0.704
NR-Aromatase 0.223
Antiviral No
Prediction 0.644873