Chemoinformaics analysis of (25R)-3beta-hydroxy-5beta-spirostan-12-one


Molecular Weight 430.629 nRot 0
Heavy Atom Molecular Weight 388.293 nRig 31
Exact Molecular Weight 430.308 nRing 6
Solubility: LogS -4.996 nHRing 2
Solubility: LogP 4.111 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 73 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 42 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 76.3033
nHD 1 BPOL 46.4747
QED 0.589
Synth 5.392
Natural Product Likeliness 3.221
NR-PPAR-gamma 0.012
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.864
Pgp-sub 0.002
HIA 0.005
CACO-2 -4.891
MDCK 0.0000653
BBB 0.95
PPB 0.917937
VDSS 1.6
FU 0.0243703
CYP1A2-inh 0.013
CYP1A2-sub 0.578
CYP2c19-inh 0.053
CYP2c19-sub 0.953
CYP2c9-inh 0.132
CYP2c9-sub 0.126
CYP2d6-inh 0.001
CYP2d6-sub 0.81
CYP3a4-inh 0.145
CYP3a4-sub 0.618
CL 25.174
T12 0.065
hERG 0.032
Ames 0.021
ROA 0.847
SkinSen 0.728
Carcinogencity 0.065
EI 0.01
Respiratory 0.833
NR-Aromatase 0.114
Antiviral Yes
Prediction 0.767107