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

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Chemoinformaics analysis of CORCHOROSIDE B


Physiochemical Properties
Molecular Weight 518.647 nRot 3
Heavy Atom Molecular Weight 476.311 nRig 31
Exact Molecular Weight 518.288 nRing 6
Solubility: LogS -4.062 nHRing 2
Solubility: LogP 3.42 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 79 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 37 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 1
No. of Carbon atom 29 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 82.8513
nHD 4 BPOL 48.2107
Medicinal Chemistry Properties
QED 0.385
Synth 5.197
Natural Product Likeliness 2.672
NR-PPAR-gamma 0.41
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.024
Pgp-sub 0.98
HIA 0.771
CACO-2 -5.658
Distribution
MDCK 0.0000104
BBB 0.05
PPB 0.964276
VDSS 0.769
Metabolism
FU 0.0471351
CYP1A2-inh 0.014
CYP1A2-sub 0.453
CYP2c19-inh 0.014
CYP2c19-sub 0.462
CYP2c9-inh 0.102
CYP2c9-sub 0.22
CYP2d6-inh 0.01
CYP2d6-sub 0.239
CYP3a4-inh 0.166
CYP3a4-sub 0.106
Excretion
CL 4.572
T12 0.35
Toxicity
hERG 0.105
Ames 0.058
ROA 0.905
SkinSen 0.214
Carcinogencity 0.586
EI 0.011
Respiratory 0.963
NR-Aromatase 0.857
Antiviral Prediction
Antiviral Yes
Prediction 0.73178
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A database of all the medicinal plants having PAN India presence.
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