Chemoinformaics analysis of I-22,23-Dihydrostigmasterol


Molecular Weight 414.718 nRot 6
Heavy Atom Molecular Weight 364.318 nRig 21
Exact Molecular Weight 414.386 nRing 5
Solubility: LogS -6.792 nHRing 0
Solubility: LogP 7.267 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
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 5
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 No. of Saturated Rings 5
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 0.472
Synth 5.14
Natural Product Likeliness 2.866
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.181
Pgp-sub 0
HIA 0.005
CACO-2 -4.889
MDCK 0.0000142
BBB 0.92
PPB 0.995684
VDSS 1.713
FU 0.0139379
CYP1A2-inh 0.036
CYP1A2-sub 0.493
CYP2c19-inh 0.073
CYP2c19-sub 0.958
CYP2c9-inh 0.084
CYP2c9-sub 0.382
CYP2d6-inh 0.002
CYP2d6-sub 0.633
CYP3a4-inh 0.177
CYP3a4-sub 0.678
CL 19.34
T12 0.012
hERG 0.432
Ames 0.04
ROA 0.06
SkinSen 0.849
Carcinogencity 0.016
EI 0.01
Respiratory 0.637
NR-Aromatase 0.022
Antiviral No
Prediction 0.642788