Chemoinformaics analysis of (25R)-Spirost-5-en-3beta-ol acetate


Molecular Weight 456.667 nRot 1
Heavy Atom Molecular Weight 412.315 nRig 31
Exact Molecular Weight 456.324 nRing 6
Solubility: LogS -6.13 nHRing 2
Solubility: LogP 5.836 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 77 No. of Aliphatic Hetero Cycles 2
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 44 No. of Saturated Hetero Cycles 2
No. of Carbon atom 29 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 80.9769
nHD 0 BPOL 50.2171
QED 0.344
Synth 5.264
Natural Product Likeliness 3.118
NR-PPAR-gamma 0.032
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.95
Pgp-sub 0
HIA 0.002
CACO-2 -4.823
MDCK 0.0000366
BBB 0.657
PPB 0.98353
VDSS 1.634
FU 0.0184771
CYP1A2-inh 0.011
CYP1A2-sub 0.143
CYP2c19-inh 0.047
CYP2c19-sub 0.926
CYP2c9-inh 0.106
CYP2c9-sub 0.094
CYP2d6-inh 0.015
CYP2d6-sub 0.739
CYP3a4-inh 0.247
CYP3a4-sub 0.414
CL 19.18
T12 0.019
hERG 0.017
Ames 0.044
ROA 0.675
SkinSen 0.055
Carcinogencity 0.261
EI 0.009
Respiratory 0.542
NR-Aromatase 0.261
Antiviral Yes
Prediction 0.721523