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

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Chemoinformaics analysis of MALONYL-GINSENOSIDE-RD


Physiochemical Properties
Molecular Weight 1033.21 nRot 16
Heavy Atom Molecular Weight 948.54 nRig 41
Exact Molecular Weight 1032.55 nRing 7
Solubility: LogS -2.972 nHRing 3
Solubility: LogP 1.422 No. of Aliphatic Rings 7
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 156 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 72 No. of Aromatic Carbocycles 0
nHetero 21 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 84 No. of Saturated Hetero Cycles 3
No. of Carbon atom 51 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 21 No. of Arom Bond 0
nHA 20 APOL 158.023
nHD 12 BPOL 98.1574
Medicinal Chemistry Properties
QED 0.042
Synth 6.571
Natural Product Likeliness 2.164
NR-PPAR-gamma 0.963
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.989
Pgp-sub 0.039
HIA 0.999
CACO-2 -6.062
Distribution
MDCK 0.000232048
BBB 0.126
PPB 0.69495
VDSS 0.155
Metabolism
FU 0.0884018
CYP1A2-inh 0
CYP1A2-sub 0.024
CYP2c19-inh 0
CYP2c19-sub 0.061
CYP2c9-inh 0
CYP2c9-sub 0.088
CYP2d6-inh 0
CYP2d6-sub 0.068
CYP3a4-inh 0.006
CYP3a4-sub 0.006
Excretion
CL 0.623
T12 0.109
Toxicity
hERG 0.016
Ames 0.078
ROA 0.193
SkinSen 0.004
Carcinogencity 0.019
EI 0.002
Respiratory 0.074
NR-Aromatase 0.815
Antiviral Prediction
Antiviral Yes
Prediction 0.818065
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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