Chemoinformaics analysis of (3beta,5alpha,24S)-Stigmasta-7,25-dien-3-ol


Molecular Weight 412.702 nRot 6
Heavy Atom Molecular Weight 364.318 nRig 21
Exact Molecular Weight 412.371 nRing 4
Solubility: LogS -7.055 nHRing 0
Solubility: LogP 7.178 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 1 BPOL 48.1539
QED 0.439
Synth 4.661
Natural Product Likeliness 2.884
NR-PPAR-gamma 0.036
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.053
Pgp-sub 0
HIA 0.01
CACO-2 -4.696
MDCK 0.00000872
BBB 0.927
PPB 0.979458
VDSS 1.74
FU 0.0103627
CYP1A2-inh 0.094
CYP1A2-sub 0.584
CYP2c19-inh 0.082
CYP2c19-sub 0.9
CYP2c9-inh 0.172
CYP2c9-sub 0.359
CYP2d6-inh 0.015
CYP2d6-sub 0.899
CYP3a4-inh 0.424
CYP3a4-sub 0.478
CL 15.969
T12 0.009
hERG 0.02
Ames 0.012
ROA 0.039
SkinSen 0.03
Carcinogencity 0.044
EI 0.011
Respiratory 0.785
NR-Aromatase 0.018
Antiviral No
Prediction 0.678113