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

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Chemoinformaics analysis of PSEUDOSEMIGLABRIN


Physiochemical Properties
Molecular Weight 392.407 nRot 2
Heavy Atom Molecular Weight 372.247 nRig 27
Exact Molecular Weight 392.126 nRing 5
Solubility: LogS -4.504 nHRing 3
Solubility: LogP 4.185 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 29 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 23 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 56.5579
nHD 0 BPOL 28.7441
Medicinal Chemistry Properties
QED 0.614
Synth 3.773
Natural Product Likeliness 1.928
NR-PPAR-gamma 0.196
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.999
Pgp-sub 0
HIA 0.006
CACO-2 -4.725
Distribution
MDCK 0.0000436
BBB 0.048
PPB 0.890338
VDSS 1.58
Metabolism
FU 0.0808523
CYP1A2-inh 0.121
CYP1A2-sub 0.213
CYP2c19-inh 0.329
CYP2c19-sub 0.337
CYP2c9-inh 0.48
CYP2c9-sub 0.473
CYP2d6-inh 0.307
CYP2d6-sub 0.319
CYP3a4-inh 0.152
CYP3a4-sub 0.228
Excretion
CL 1.647
T12 0.087
Toxicity
hERG 0.012
Ames 0.8
ROA 0.823
SkinSen 0.071
Carcinogencity 0.787
EI 0.054
Respiratory 0.328
NR-Aromatase 0.968
Antiviral Prediction
Antiviral Yes
Prediction 0.921866
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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