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

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Chemoinformaics analysis of SIMPLEXIN


Physiochemical Properties
Molecular Weight 532.674 nRot 10
Heavy Atom Molecular Weight 488.322 nRig 26
Exact Molecular Weight 532.304 nRing 6
Solubility: LogS -4.702 nHRing 3
Solubility: LogP 4.735 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 82 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 3 No. Saturated Carbocycles 2
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 3
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 85.8549
nHD 3 BPOL 51.9531
Medicinal Chemistry Properties
QED 0.223
Synth 6.456
Natural Product Likeliness 3.418
NR-PPAR-gamma 0.048
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.639
Pgp-sub 0.01
HIA 0.016
CACO-2 -4.828
Distribution
MDCK 0.0000303
BBB 0.874
PPB 0.918775
VDSS 2.105
Metabolism
FU 0.0224724
CYP1A2-inh 0.005
CYP1A2-sub 0.988
CYP2c19-inh 0.027
CYP2c19-sub 0.925
CYP2c9-inh 0.155
CYP2c9-sub 0.072
CYP2d6-inh 0.002
CYP2d6-sub 0.178
CYP3a4-inh 0.702
CYP3a4-sub 0.317
Excretion
CL 14.179
T12 0.014
Toxicity
hERG 0.639
Ames 0.363
ROA 0.963
SkinSen 0.246
Carcinogencity 0.865
EI 0.006
Respiratory 0.982
NR-Aromatase 0.954
Antiviral Prediction
Antiviral Yes
Prediction 0.820591
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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