Chemoinformaics analysis of Pseduosarsasapogenin-5


Molecular Weight 460.699 nRot 6
Heavy Atom Molecular Weight 412.315 nRig 24
Exact Molecular Weight 460.355 nRing 5
Solubility: LogS -5.52 nHRing 1
Solubility: LogP 5.397 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 81 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 1
No. of Carbon atom 29 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 83.6441
nHD 1 BPOL 53.3619
QED 0.496
Synth 4.958
Natural Product Likeliness 3.021
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.919
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.755
MDCK 0.0000418
BBB 0.422
PPB 0.971773
VDSS 1.875
FU 0.0172514
CYP1A2-inh 0.012
CYP1A2-sub 0.597
CYP2c19-inh 0.037
CYP2c19-sub 0.954
CYP2c9-inh 0.115
CYP2c9-sub 0.06
CYP2d6-inh 0.004
CYP2d6-sub 0.734
CYP3a4-inh 0.215
CYP3a4-sub 0.613
CL 17.987
T12 0.025
hERG 0.021
Ames 0.042
ROA 0.763
SkinSen 0.197
Carcinogencity 0.117
EI 0.008
Respiratory 0.258
NR-Aromatase 0.582
Antiviral Yes
Prediction 0.610391