Chemoinformaics analysis of STIGMASTEROL ACETATE


Molecular Weight 454.739 nRot 6
Heavy Atom Molecular Weight 404.339 nRig 22
Exact Molecular Weight 454.381 nRing 4
Solubility: LogS -7.01 nHRing 0
Solubility: LogP 7.899 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 83 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 31 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 86.7137
nHD 0 BPOL 52.7644
QED 0.297
Synth 4.602
Natural Product Likeliness 2.613
NR-PPAR-gamma 0.072
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.989
Pgp-sub 0.007
HIA 0.005
CACO-2 -4.577
MDCK 0.0000177
BBB 0.065
PPB 0.859739
VDSS 1.854
FU 0.0112631
CYP1A2-inh 0.057
CYP1A2-sub 0.186
CYP2c19-inh 0.147
CYP2c19-sub 0.841
CYP2c9-inh 0.296
CYP2c9-sub 0.082
CYP2d6-inh 0.684
CYP2d6-sub 0.575
CYP3a4-inh 0.834
CYP3a4-sub 0.709
CL 2.844
T12 0.022
hERG 0.397
Ames 0.006
ROA 0.339
SkinSen 0.948
Carcinogencity 0.101
EI 0.047
Respiratory 0.846
NR-Aromatase 0.027
Antiviral No
Prediction 0.648746