Chemoinformaics analysis of Sarmentologenin [German]


Molecular Weight 422.518 nRot 2
Heavy Atom Molecular Weight 388.246 nRig 25
Exact Molecular Weight 422.23 nRing 5
Solubility: LogS -2.609 nHRing 1
Solubility: LogP 0.593 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 64 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 66.695
nHD 5 BPOL 36.713
QED 0.427
Synth 5.237
Natural Product Likeliness 2.814
NR-PPAR-gamma 0.221
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.998
HIA 0.288
CACO-2 -6.114
MDCK 0.0000386
BBB 0.505
PPB 0.872193
VDSS 0.65
FU 0.162995
CYP1A2-inh 0.007
CYP1A2-sub 0.71
CYP2c19-inh 0.006
CYP2c19-sub 0.277
CYP2c9-inh 0.017
CYP2c9-sub 0.121
CYP2d6-inh 0.002
CYP2d6-sub 0.097
CYP3a4-inh 0.293
CYP3a4-sub 0.123
CL 5.769
T12 0.489
hERG 0.075
Ames 0.016
ROA 0.938
SkinSen 0.366
Carcinogencity 0.929
EI 0.02
Respiratory 0.958
NR-Aromatase 0.899
Antiviral Yes
Prediction 0.712085