Chemoinformaics analysis of 5-ALPHA-STIGMAST-9(11)-EN-3-BETA-OL


Molecular Weight 414.718 nRot 6
Heavy Atom Molecular Weight 364.318 nRig 20
Exact Molecular Weight 414.386 nRing 4
Solubility: LogS -7.088 nHRing 0
Solubility: LogP 7.552 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 80 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 50 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 82.5716
nHD 1 BPOL 50.1604
QED 0.436
Synth 4.616
Natural Product Likeliness 3
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.278
Pgp-sub 0
HIA 0.004
CACO-2 -4.767
MDCK 0.00000813
BBB 0.868
PPB 0.989377
VDSS 2.104
FU 0.0132752
CYP1A2-inh 0.047
CYP1A2-sub 0.554
CYP2c19-inh 0.074
CYP2c19-sub 0.966
CYP2c9-inh 0.103
CYP2c9-sub 0.42
CYP2d6-inh 0.009
CYP2d6-sub 0.618
CYP3a4-inh 0.261
CYP3a4-sub 0.842
CL 17.356
T12 0.01
hERG 0.045
Ames 0.024
ROA 0.07
SkinSen 0.151
Carcinogencity 0.05
EI 0.012
Respiratory 0.526
NR-Aromatase 0.026
Antiviral No
Prediction 0.6863