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

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Chemoinformaics analysis of gypenoside lxxiii


Physiochemical Properties
Molecular Weight 931.167 nRot 12
Heavy Atom Molecular Weight 848.511 nRig 39
Exact Molecular Weight 930.555 nRing 7
Solubility: LogS -4.118 nHRing 3
Solubility: LogP 3.155 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 147 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 65 No. of Aromatic Carbocycles 0
nHetero 17 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 82 No. of Saturated Hetero Cycles 3
No. of Carbon atom 48 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 17 No. of Arom Bond 0
nHA 17 APOL 148.471
nHD 11 BPOL 92.679
Medicinal Chemistry Properties
QED 0.096
Synth 6.407
Natural Product Likeliness 2.26
NR-PPAR-gamma 0.065
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.013
HIA 0.992
CACO-2 -5.585
Distribution
MDCK 0.0000873
BBB 0.003
PPB 0.900073
VDSS 0.123
Metabolism
FU 0.086344
CYP1A2-inh 0
CYP1A2-sub 0.141
CYP2c19-inh 0.001
CYP2c19-sub 0.304
CYP2c9-inh 0.001
CYP2c9-sub 0.01
CYP2d6-inh 0.004
CYP2d6-sub 0.079
CYP3a4-inh 0.006
CYP3a4-sub 0.01
Excretion
CL 0.24
T12 0.36
Toxicity
hERG 0.115
Ames 0.067
ROA 0.077
SkinSen 0.628
Carcinogencity 0.005
EI 0.008
Respiratory 0.404
NR-Aromatase 0.579
Antiviral Prediction
Antiviral Yes
Prediction 0.846371
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