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

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Chemoinformaics analysis of GOSSYPOL


Physiochemical Properties
Molecular Weight 518.562 nRot 5
Heavy Atom Molecular Weight 488.322 nRig 24
Exact Molecular Weight 518.194 nRing 4
Solubility: LogS -3.554 nHRing 0
Solubility: LogP 6.88 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 68 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 38 No. of Aromatic Carbocycles 4
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 20
No. of Oxygen atom 8 No. of Arom Bond 22
nHA 8 APOL 76.5198
nHD 6 BPOL 31.8322
Medicinal Chemistry Properties
QED 0.131
Synth 3.636
Natural Product Likeliness 0.771
NR-PPAR-gamma 0.126
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.261
Pgp-sub 0.003
HIA 0.88
CACO-2 -5.783
Distribution
MDCK 0.00000553
BBB 0.001
PPB 1.00265
VDSS 0.295
Metabolism
FU 0.0188259
CYP1A2-inh 0.36
CYP1A2-sub 0.43
CYP2c19-inh 0.032
CYP2c19-sub 0.065
CYP2c9-inh 0.682
CYP2c9-sub 0.144
CYP2d6-inh 0.019
CYP2d6-sub 0.131
CYP3a4-inh 0.035
CYP3a4-sub 0.057
Excretion
CL 0.175
T12 0.13
Toxicity
hERG 0
Ames 0.19
ROA 0.01
SkinSen 0.92
Carcinogencity 0.031
EI 0.92
Respiratory 0.175
NR-Aromatase 0.909
Antiviral Prediction
Antiviral Yes
Prediction 0.753881
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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