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

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Chemoinformaics analysis of CAMELLIASIDE-A


Physiochemical Properties
Molecular Weight 756.663 nRot 9
Heavy Atom Molecular Weight 716.343 nRig 36
Exact Molecular Weight 756.211 nRing 6
Solubility: LogS -2.42 nHRing 4
Solubility: LogP -1.766 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 93 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 53 No. of Aromatic Carbocycles 2
nHetero 20 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 3
No. of Carbon atom 33 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 20 No. of Arom Bond 17
nHA 20 APOL 97.8217
nHD 12 BPOL 53.1483
Medicinal Chemistry Properties
QED 0.1
Synth 5.322
Natural Product Likeliness 1.926
NR-PPAR-gamma 0.935
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.982
HIA 0.985
CACO-2 -6.406
Distribution
MDCK 0.000132882
BBB 0.319
PPB 0.770611
VDSS 0.53
Metabolism
FU 0.289635
CYP1A2-inh 0.002
CYP1A2-sub 0.01
CYP2c19-inh 0.005
CYP2c19-sub 0.049
CYP2c9-inh 0
CYP2c9-sub 0.283
CYP2d6-inh 0.001
CYP2d6-sub 0.118
CYP3a4-inh 0.005
CYP3a4-sub 0.001
Excretion
CL 0.937
T12 0.33
Toxicity
hERG 0.021
Ames 0.483
ROA 0.047
SkinSen 0.007
Carcinogencity 0.086
EI 0.004
Respiratory 0.005
NR-Aromatase 0.946
Antiviral Prediction
Antiviral Yes
Prediction 0.776583
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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