Chemoinformaics analysis of Spirost-5,15(27)-Dien-1beta,3beta,11alpha-Triol


Molecular Weight 444.612 nRot 0
Heavy Atom Molecular Weight 404.292 nRig 31
Exact Molecular Weight 444.288 nRing 6
Solubility: LogS -4.475 nHRing 2
Solubility: LogP 2.699 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 72 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 75.7717
nHD 3 BPOL 43.6003
QED 0.498
Synth 5.803
Natural Product Likeliness 3.64
NR-PPAR-gamma 0.022
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.003
HIA 0.07
CACO-2 -4.807
MDCK 0.000064
BBB 0.928
PPB 0.565936
VDSS 2.016
FU 0.281832
CYP1A2-inh 0.004
CYP1A2-sub 0.212
CYP2c19-inh 0.007
CYP2c19-sub 0.68
CYP2c9-inh 0.025
CYP2c9-sub 0.065
CYP2d6-inh 0
CYP2d6-sub 0.311
CYP3a4-inh 0.092
CYP3a4-sub 0.321
CL 18.326
T12 0.054
hERG 0.01
Ames 0.055
ROA 0.954
SkinSen 0.032
Carcinogencity 0.916
EI 0.008
Respiratory 0.875
NR-Aromatase 0.02
Antiviral Yes
Prediction 0.758941