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

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Chemoinformaics analysis of ARACHIN


Physiochemical Properties
Molecular Weight 349.434 nRot 3
Heavy Atom Molecular Weight 326.25 nRig 23
Exact Molecular Weight 349.179 nRing 4
Solubility: LogS -5.111 nHRing 2
Solubility: LogP 4.987 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 3 No. of Arom Atom 16
No. of Oxygen atom 2 No. of Arom Bond 17
nHA 5 APOL 55.3102
nHD 1 BPOL 28.7998
Medicinal Chemistry Properties
QED 0.76
Synth 2.728
Natural Product Likeliness -0.66
NR-PPAR-gamma 0.923
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.957
Pgp-sub 0.067
HIA 0.003
CACO-2 -4.648
Distribution
MDCK 0.0000159
BBB 0.081
PPB 0.989432
VDSS 0.663
Metabolism
FU 0.0101822
CYP1A2-inh 0.992
CYP1A2-sub 0.918
CYP2c19-inh 0.662
CYP2c19-sub 0.119
CYP2c9-inh 0.384
CYP2c9-sub 0.853
CYP2d6-inh 0.672
CYP2d6-sub 0.917
CYP3a4-inh 0.835
CYP3a4-sub 0.773
Excretion
CL 4.007
T12 0.187
Toxicity
hERG 0.137
Ames 0.574
ROA 0.139
SkinSen 0.442
Carcinogencity 0.828
EI 0.119
Respiratory 0.861
NR-Aromatase 0.87
Antiviral Prediction
Antiviral Yes
Prediction 0.798555
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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