Chemoinformaics analysis of Spirostan-3,6,23-triol, (3beta,5alpha,6alpha,23R,25S)-


Molecular Weight 448.644 nRot 0
Heavy Atom Molecular Weight 404.292 nRig 30
Exact Molecular Weight 448.319 nRing 6
Solubility: LogS -4.514 nHRing 2
Solubility: LogP 4.336 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 76 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 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 5 No. of Arom Bond 0
nHA 5 APOL 78.4389
nHD 3 BPOL 47.6131
QED 0.526
Synth 5.647
Natural Product Likeliness 3.222
NR-PPAR-gamma 0.398
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.996
Pgp-sub 0.999
HIA 0.014
CACO-2 -4.895
MDCK 0.0000372
BBB 0.289
PPB 0.506436
VDSS 0.983
FU 0.213172
CYP1A2-inh 0.027
CYP1A2-sub 0.699
CYP2c19-inh 0.009
CYP2c19-sub 0.629
CYP2c9-inh 0.021
CYP2c9-sub 0.017
CYP2d6-inh 0.002
CYP2d6-sub 0.102
CYP3a4-inh 0.185
CYP3a4-sub 0.174
CL 12.694
T12 0.264
hERG 0.921
Ames 0.015
ROA 0.352
SkinSen 0.965
Carcinogencity 0.559
EI 0.173
Respiratory 0.971
NR-Aromatase 0.104
Antiviral Yes
Prediction 0.753681