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

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Chemoinformaics analysis of corymbolone


Physiochemical Properties
Molecular Weight 236.355 nRot 1
Heavy Atom Molecular Weight 212.163 nRig 13
Exact Molecular Weight 236.178 nRing 2
Solubility: LogS -2.971 nHRing 0
Solubility: LogP 2.502 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 42.657
nHD 1 BPOL 24.945
Medicinal Chemistry Properties
QED 0.71
Synth 4.271
Natural Product Likeliness 2.858
NR-PPAR-gamma 0.016
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0
HIA 0.007
CACO-2 -4.566
Distribution
MDCK 0.0000212
BBB 0.968
PPB 0.739729
VDSS 1.213
Metabolism
FU 0.204892
CYP1A2-inh 0.031
CYP1A2-sub 0.683
CYP2c19-inh 0.09
CYP2c19-sub 0.925
CYP2c9-inh 0.035
CYP2c9-sub 0.634
CYP2d6-inh 0.008
CYP2d6-sub 0.875
CYP3a4-inh 0.139
CYP3a4-sub 0.686
Excretion
CL 11.894
T12 0.708
Toxicity
hERG 0.018
Ames 0.044
ROA 0.177
SkinSen 0.035
Carcinogencity 0.153
EI 0.133
Respiratory 0.767
NR-Aromatase 0.252
Antiviral Prediction
Antiviral Yes
Prediction 0.928254
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A database of all the medicinal plants having PAN India presence.
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