Chemoinformaics analysis of Stigmasta-5,22-dien-3beta-ol, Acetate


Molecular Weight 454.739 nRot 6
Heavy Atom Molecular Weight 404.339 nRig 22
Exact Molecular Weight 454.381 nRing 4
Solubility: LogS -7.111 nHRing 0
Solubility: LogP 7.746 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 0.022
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.445
Pgp-sub 0
HIA 0.003
CACO-2 -4.657
MDCK 0.0000077
BBB 0.473
PPB 0.98366
VDSS 2.64
FU 0.0167069
CYP1A2-inh 0.026
CYP1A2-sub 0.377
CYP2c19-inh 0.073
CYP2c19-sub 0.934
CYP2c9-inh 0.092
CYP2c9-sub 0.142
CYP2d6-inh 0.058
CYP2d6-sub 0.535
CYP3a4-inh 0.355
CYP3a4-sub 0.753
CL 7.854
T12 0.012
hERG 0.008
Ames 0.025
ROA 0.024
SkinSen 0.025
Carcinogencity 0.07
EI 0.009
Respiratory 0.345
NR-Aromatase 0.005
Antiviral No
Prediction 0.648746