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


Molecular Weight 412.702 nRot 5
Heavy Atom Molecular Weight 364.318 nRig 21
Exact Molecular Weight 412.371 nRing 4
Solubility: LogS -6.978 nHRing 0
Solubility: LogP 7.436 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 0.457
Synth 4.571
Natural Product Likeliness 2.802
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.066
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.668
MDCK 0.00000752
BBB 0.691
PPB 0.986714
VDSS 2.408
FU 0.0157289
CYP1A2-inh 0.041
CYP1A2-sub 0.603
CYP2c19-inh 0.074
CYP2c19-sub 0.954
CYP2c9-inh 0.106
CYP2c9-sub 0.132
CYP2d6-inh 0.038
CYP2d6-sub 0.643
CYP3a4-inh 0.339
CYP3a4-sub 0.852
CL 15.958
T12 0.014
hERG 0.012
Ames 0.029
ROA 0.054
SkinSen 0.025
Carcinogencity 0.054
EI 0.01
Respiratory 0.19
NR-Aromatase 0.005
Antiviral No
Prediction 0.678113