Chemoinformaics analysis of Mono-O-acetylsolanoside


Molecular Weight 576.727 nRot 5
Heavy Atom Molecular Weight 528.343 nRig 32
Exact Molecular Weight 576.33 nRing 6
Solubility: LogS -4.642 nHRing 2
Solubility: LogP 3.343 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 89 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 41 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 1
No. of Carbon atom 32 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 9 APOL 92.6641
nHD 2 BPOL 58.5699
QED 0.339
Synth 5.26
Natural Product Likeliness 2.639
NR-PPAR-gamma 0.184
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.71
Pgp-sub 0.021
HIA 0.815
CACO-2 -5.012
MDCK 0.0000566
BBB 0.513
PPB 0.962677
VDSS 1.708
FU 0.0372027
CYP1A2-inh 0.004
CYP1A2-sub 0.561
CYP2c19-inh 0.01
CYP2c19-sub 0.527
CYP2c9-inh 0.087
CYP2c9-sub 0.098
CYP2d6-inh 0.021
CYP2d6-sub 0.34
CYP3a4-inh 0.129
CYP3a4-sub 0.405
CL 9.42
T12 0.042
hERG 0.328
Ames 0.032
ROA 0.985
SkinSen 0.051
Carcinogencity 0.056
EI 0.005
Respiratory 0.949
NR-Aromatase 0.741
Antiviral Yes
Prediction 0.713213