Chemoinformaics analysis of 4-Stigmastanen-3-one


Molecular Weight 412.702 nRot 6
Heavy Atom Molecular Weight 364.318 nRig 21
Exact Molecular Weight 412.371 nRing 4
Solubility: LogS -6.51 nHRing 0
Solubility: LogP 8.044 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 78 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 81.2381
nHD 0 BPOL 49.0219
QED 0.401
Synth 4.41
Natural Product Likeliness 2.593
NR-PPAR-gamma 0.472
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.957
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.783
MDCK 0.00000831
BBB 0.36
PPB 0.929859
VDSS 1.283
FU 0.0125874
CYP1A2-inh 0.092
CYP1A2-sub 0.546
CYP2c19-inh 0.196
CYP2c19-sub 0.924
CYP2c9-inh 0.247
CYP2c9-sub 0.301
CYP2d6-inh 0.111
CYP2d6-sub 0.345
CYP3a4-inh 0.642
CYP3a4-sub 0.797
CL 6.383
T12 0.172
hERG 0.875
Ames 0.003
ROA 0.009
SkinSen 0.964
Carcinogencity 0.131
EI 0.918
Respiratory 0.969
NR-Aromatase 0.119
Antiviral No
Prediction 0.678113