OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Rotundioside F


Physiochemical Properties
Molecular Weight 911.136 nRot 7
Heavy Atom Molecular Weight 832.512 nRig 47
Exact Molecular Weight 910.529 nRing 9
Solubility: LogS -4.502 nHRing 4
Solubility: LogP 3.65 No. of Aliphatic Rings 9
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 142 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 64 No. of Aromatic Carbocycles 0
nHetero 16 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 78 No. of Saturated Hetero Cycles 4
No. of Carbon atom 48 No. of Saturated Rings 8
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 16 No. of Arom Bond 0
nHA 16 APOL 145.002
nHD 9 BPOL 90.4021
Medicinal Chemistry Properties
QED 0.13
Synth 7.591
Natural Product Likeliness 2.656
NR-PPAR-gamma 0.483
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.193
Pgp-sub 0.975
HIA 0.906
CACO-2 -5.995
Distribution
MDCK 0.0000633
BBB 0.005
PPB 0.71482
VDSS 0.288
Metabolism
FU 0.109823
CYP1A2-inh 0
CYP1A2-sub 0.794
CYP2c19-inh 0.002
CYP2c19-sub 0.481
CYP2c9-inh 0.003
CYP2c9-sub 0.006
CYP2d6-inh 0.003
CYP2d6-sub 0.074
CYP3a4-inh 0.193
CYP3a4-sub 0.052
Excretion
CL 0.558
T12 0.642
Toxicity
hERG 0.139
Ames 0.06
ROA 0.145
SkinSen 0.044
Carcinogencity 0.026
EI 0.008
Respiratory 0.987
NR-Aromatase 0.839
Antiviral Prediction
Antiviral Yes
Prediction 0.862809
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