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

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Chemoinformaics analysis of CAMELLIASIDE-C


Physiochemical Properties
Molecular Weight 610.521 nRot 7
Heavy Atom Molecular Weight 580.281 nRig 30
Exact Molecular Weight 610.153 nRing 5
Solubility: LogS -3.418 nHRing 3
Solubility: LogP -1.071 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 73 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 43 No. of Aromatic Carbocycles 2
nHetero 16 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 16 No. of Arom Bond 17
nHA 16 APOL 77.9258
nHD 10 BPOL 39.6442
Medicinal Chemistry Properties
QED 0.133
Synth 4.684
Natural Product Likeliness 1.858
NR-PPAR-gamma 0.85
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.945
HIA 0.941
CACO-2 -6.353
Distribution
MDCK 0.000073
BBB 0.274
PPB 0.806121
VDSS 0.648
Metabolism
FU 0.270082
CYP1A2-inh 0.01
CYP1A2-sub 0.015
CYP2c19-inh 0.007
CYP2c19-sub 0.051
CYP2c9-inh 0.001
CYP2c9-sub 0.275
CYP2d6-inh 0.004
CYP2d6-sub 0.142
CYP3a4-inh 0.014
CYP3a4-sub 0.004
Excretion
CL 1.252
T12 0.517
Toxicity
hERG 0.025
Ames 0.674
ROA 0.068
SkinSen 0.019
Carcinogencity 0.07
EI 0.006
Respiratory 0.008
NR-Aromatase 0.947
Antiviral Prediction
Antiviral Yes
Prediction 0.795319
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A database of all the medicinal plants having PAN India presence.
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