Chemoinformaics analysis of Stigmasta-4,25-dien-3-one


Molecular Weight 410.686 nRot 6
Heavy Atom Molecular Weight 364.318 nRig 22
Exact Molecular Weight 410.355 nRing 4
Solubility: LogS -6.816 nHRing 0
Solubility: LogP 7.377 No. of Aliphatic Rings 4
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 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 46 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 79.9045
nHD 0 BPOL 47.0155
QED 0.404
Synth 4.52
Natural Product Likeliness 2.748
NR-PPAR-gamma 0.847
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.596
Pgp-sub 0
HIA 0.006
CACO-2 -4.809
MDCK 0.00000732
BBB 0.967
PPB 0.981764
VDSS 2.311
FU 0.0130193
CYP1A2-inh 0.081
CYP1A2-sub 0.545
CYP2c19-inh 0.114
CYP2c19-sub 0.934
CYP2c9-inh 0.164
CYP2c9-sub 0.501
CYP2d6-inh 0.011
CYP2d6-sub 0.893
CYP3a4-inh 0.387
CYP3a4-sub 0.688
CL 14.465
T12 0.036
hERG 0.115
Ames 0.018
ROA 0.042
SkinSen 0.054
Carcinogencity 0.149
EI 0.011
Respiratory 0.963
NR-Aromatase 0.121
Antiviral No
Prediction 0.639597