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

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Chemoinformaics analysis of CAMELLIASIDE-B


Physiochemical Properties
Molecular Weight 726.637 nRot 8
Heavy Atom Molecular Weight 688.333 nRig 36
Exact Molecular Weight 726.201 nRing 6
Solubility: LogS -3.16 nHRing 4
Solubility: LogP -1.418 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 89 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 51 No. of Aromatic Carbocycles 2
nHetero 19 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 3
No. of Carbon atom 32 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 19 No. of Arom Bond 17
nHA 19 APOL 94.0161
nHD 11 BPOL 51.1419
Medicinal Chemistry Properties
QED 0.111
Synth 5.27
Natural Product Likeliness 2.071
NR-PPAR-gamma 0.959
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.985
HIA 0.977
CACO-2 -6.362
Distribution
MDCK 0.0000826
BBB 0.224
PPB 0.789941
VDSS 0.477
Metabolism
FU 0.275006
CYP1A2-inh 0.002
CYP1A2-sub 0.014
CYP2c19-inh 0.008
CYP2c19-sub 0.049
CYP2c9-inh 0.001
CYP2c9-sub 0.258
CYP2d6-inh 0.003
CYP2d6-sub 0.12
CYP3a4-inh 0.007
CYP3a4-sub 0.002
Excretion
CL 0.856
T12 0.304
Toxicity
hERG 0.019
Ames 0.582
ROA 0.04
SkinSen 0.009
Carcinogencity 0.123
EI 0.006
Respiratory 0.006
NR-Aromatase 0.948
Antiviral Prediction
Antiviral Yes
Prediction 0.780441
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A database of all the medicinal plants having PAN India presence.
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