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

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Chemoinformaics analysis of SEMIGLABRINOL


Physiochemical Properties
Molecular Weight 350.37 nRot 1
Heavy Atom Molecular Weight 332.226 nRig 26
Exact Molecular Weight 350.115 nRing 5
Solubility: LogS -4.181 nHRing 3
Solubility: LogP 3.711 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 5 No. of Arom Bond 17
nHA 5 APOL 51.0823
nHD 1 BPOL 24.1337
Medicinal Chemistry Properties
QED 0.728
Synth 3.762
Natural Product Likeliness 1.775
NR-PPAR-gamma 0.35
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.959
Pgp-sub 0.084
HIA 0.007
CACO-2 -4.816
Distribution
MDCK 0.0000252
BBB 0.053
PPB 0.89715
VDSS 1.214
Metabolism
FU 0.054486
CYP1A2-inh 0.201
CYP1A2-sub 0.48
CYP2c19-inh 0.25
CYP2c19-sub 0.266
CYP2c9-inh 0.502
CYP2c9-sub 0.711
CYP2d6-inh 0.057
CYP2d6-sub 0.528
CYP3a4-inh 0.055
CYP3a4-sub 0.273
Excretion
CL 2.423
T12 0.07
Toxicity
hERG 0.015
Ames 0.671
ROA 0.824
SkinSen 0.054
Carcinogencity 0.877
EI 0.054
Respiratory 0.713
NR-Aromatase 0.962
Antiviral Prediction
Antiviral Yes
Prediction 0.898806
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A database of all the medicinal plants having PAN India presence.
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