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

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Chemoinformaics analysis of Rotundioside E


Physiochemical Properties
Molecular Weight 911.136 nRot 8
Heavy Atom Molecular Weight 832.512 nRig 44
Exact Molecular Weight 910.529 nRing 8
Solubility: LogS -4.008 nHRing 3
Solubility: LogP 3.357 No. of Aliphatic Rings 8
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 3
No. of Heavy Atom 64 No. of Aromatic Carbocycles 0
nHetero 16 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 78 No. of Saturated Hetero Cycles 3
No. of Carbon atom 48 No. of Saturated Rings 6
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 10 BPOL 88.6661
Medicinal Chemistry Properties
QED 0.155
Synth 6.415
Natural Product Likeliness 2.621
NR-PPAR-gamma 0.202
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.446
Pgp-sub 0.428
HIA 0.959
CACO-2 -5.92
Distribution
MDCK 0.0000378
BBB 0.012
PPB 0.783814
VDSS 0.383
Metabolism
FU 0.0986229
CYP1A2-inh 0
CYP1A2-sub 0.127
CYP2c19-inh 0.002
CYP2c19-sub 0.722
CYP2c9-inh 0.002
CYP2c9-sub 0.014
CYP2d6-inh 0
CYP2d6-sub 0.045
CYP3a4-inh 0.142
CYP3a4-sub 0.129
Excretion
CL 0.644
T12 0.562
Toxicity
hERG 0.316
Ames 0.07
ROA 0.152
SkinSen 0.06
Carcinogencity 0.021
EI 0.005
Respiratory 0.992
NR-Aromatase 0.853
Antiviral Prediction
Antiviral Yes
Prediction 0.862809
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