Chemoinformaics analysis of STIGMAST-4-EN-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 -6.934 nHRing 0
Solubility: LogP 7.65 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 0.511
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.546
Pgp-sub 0
HIA 0.004
CACO-2 -4.838
MDCK 0.00000696
BBB 0.979
PPB 0.980503
VDSS 1.846
FU 0.0146075
CYP1A2-inh 0.046
CYP1A2-sub 0.492
CYP2c19-inh 0.101
CYP2c19-sub 0.957
CYP2c9-inh 0.112
CYP2c9-sub 0.482
CYP2d6-inh 0.004
CYP2d6-sub 0.401
CYP3a4-inh 0.248
CYP3a4-sub 0.809
CL 15.901
T12 0.036
hERG 0.089
Ames 0.021
ROA 0.034
SkinSen 0.114
Carcinogencity 0.056
EI 0.013
Respiratory 0.959
NR-Aromatase 0.033
Antiviral No
Prediction 0.678113