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

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Chemoinformaics analysis of Decarine


Physiochemical Properties
Molecular Weight 319.316 nRot 1
Heavy Atom Molecular Weight 306.212 nRig 25
Exact Molecular Weight 319.084 nRing 5
Solubility: LogS -6.52 nHRing 2
Solubility: LogP 4.206 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 3
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 18
No. of Oxygen atom 4 No. of Arom Bond 21
nHA 5 APOL 44.7063
nHD 1 BPOL 19.3897
Medicinal Chemistry Properties
QED 0.538
Synth 2.516
Natural Product Likeliness 0.785
NR-PPAR-gamma 0.909
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.006
Pgp-sub 0.004
HIA 0.003
CACO-2 -4.988
Distribution
MDCK 0.0000307
BBB 0.047
PPB 0.935566
VDSS 0.84
Metabolism
FU 0.0210323
CYP1A2-inh 0.985
CYP1A2-sub 0.326
CYP2c19-inh 0.944
CYP2c19-sub 0.145
CYP2c9-inh 0.661
CYP2c9-sub 0.88
CYP2d6-inh 0.86
CYP2d6-sub 0.923
CYP3a4-inh 0.795
CYP3a4-sub 0.137
Excretion
CL 14.872
T12 0.192
Toxicity
hERG 0.267
Ames 0.917
ROA 0.182
SkinSen 0.941
Carcinogencity 0.94
EI 0.788
Respiratory 0.933
NR-Aromatase 0.803
Antiviral Prediction
Antiviral Yes
Prediction 0.613641
OSADHI

A database of all the medicinal plants having PAN India presence.
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