Chemoinformaics analysis of Panaxydol chlorohydrin


Molecular Weight 296.838 nRot 9
Heavy Atom Molecular Weight 271.638 nRig 15
Exact Molecular Weight 296.154 nRing 0
Solubility: LogS -5.098 nHRing 0
Solubility: LogP 4.173 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 48.8438
nHD 2 BPOL 25.5902
QED 0.568
Synth 5.209
Natural Product Likeliness 3.247
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.048
Pgp-sub 0
HIA 0.004
CACO-2 -4.744
MDCK 0.0000247
BBB 0.795
PPB 0.881515
VDSS 1.552
FU 0.103553
CYP1A2-inh 0.131
CYP1A2-sub 0.495
CYP2c19-inh 0.192
CYP2c19-sub 0.927
CYP2c9-inh 0.35
CYP2c9-sub 0.261
CYP2d6-inh 0.016
CYP2d6-sub 0.771
CYP3a4-inh 0.161
CYP3a4-sub 0.437
CL 19.778
T12 0.058
hERG 0.02
Ames 0.025
ROA 0.441
SkinSen 0.662
Carcinogencity 0.04
EI 0.243
Respiratory 0.939
NR-Aromatase 0.289
Antiviral Yes
Prediction 0.79548