Chemoinformaics analysis of Spirostan-1,3-diol, (1beta,3beta,5alpha,25S)-


Molecular Weight 432.645 nRot 0
Heavy Atom Molecular Weight 388.293 nRig 30
Exact Molecular Weight 432.324 nRing 6
Solubility: LogS -5.083 nHRing 2
Solubility: LogP 5.057 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 75 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 77.6369
nHD 2 BPOL 47.6131
QED 0.579
Synth 5.45
Natural Product Likeliness 3.375
NR-PPAR-gamma 0.067
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.992
Pgp-sub 0.988
HIA 0.004
CACO-2 -4.829
MDCK 0.0000161
BBB 0.361
PPB 0.699461
VDSS 1.724
FU 0.122147
CYP1A2-inh 0.049
CYP1A2-sub 0.533
CYP2c19-inh 0.03
CYP2c19-sub 0.769
CYP2c9-inh 0.123
CYP2c9-sub 0.041
CYP2d6-inh 0.005
CYP2d6-sub 0.289
CYP3a4-inh 0.436
CYP3a4-sub 0.296
CL 16.015
T12 0.131
hERG 0.983
Ames 0.034
ROA 0.592
SkinSen 0.963
Carcinogencity 0.456
EI 0.221
Respiratory 0.938
NR-Aromatase 0.015
Antiviral Yes
Prediction 0.714208