Chemoinformaics analysis of STIGMASTA-3,5-DIEN-7-ONE


Molecular Weight 410.686 nRot 6
Heavy Atom Molecular Weight 364.318 nRig 21
Exact Molecular Weight 410.355 nRing 4
Solubility: LogS -7.048 nHRing 0
Solubility: LogP 7.172 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 2
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 No. of Saturated Rings 2
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 0.433
Synth 4.611
Natural Product Likeliness 2.741
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.997
Pgp-sub 0
HIA 0.003
CACO-2 -4.97
MDCK 0.00000829
BBB 0.153
PPB 1.00538
VDSS 2.434
FU 0.0137571
CYP1A2-inh 0.06
CYP1A2-sub 0.672
CYP2c19-inh 0.198
CYP2c19-sub 0.975
CYP2c9-inh 0.142
CYP2c9-sub 0.425
CYP2d6-inh 0.055
CYP2d6-sub 0.663
CYP3a4-inh 0.509
CYP3a4-sub 0.889
CL 11.818
T12 0.023
hERG 0.846
Ames 0.013
ROA 0.115
SkinSen 0.96
Carcinogencity 0.05
EI 0.01
Respiratory 0.966
NR-Aromatase 0.101
Antiviral No
Prediction 0.637415