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

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Chemoinformaics analysis of ARECAINE


Physiochemical Properties
Molecular Weight 141.17 nRot 1
Heavy Atom Molecular Weight 130.082 nRig 7
Exact Molecular Weight 141.079 nRing 1
Solubility: LogS -0.022 nHRing 1
Solubility: LogP -1.188 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 21.7287
nHD 1 BPOL 13.6133
Medicinal Chemistry Properties
QED 0.53
Synth 3.688
Natural Product Likeliness 0.901
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.009
HIA 0.016
CACO-2 -5.534
Distribution
MDCK 0.0016856
BBB 0.98
PPB 0.0985761
VDSS 0.62
Metabolism
FU 0.957722
CYP1A2-inh 0.021
CYP1A2-sub 0.167
CYP2c19-inh 0.024
CYP2c19-sub 0.264
CYP2c9-inh 0.017
CYP2c9-sub 0.511
CYP2d6-inh 0.012
CYP2d6-sub 0.509
CYP3a4-inh 0.008
CYP3a4-sub 0.055
Excretion
CL 8.768
T12 0.768
Toxicity
hERG 0.01
Ames 0.033
ROA 0.227
SkinSen 0.376
Carcinogencity 0.164
EI 0.705
Respiratory 0.316
NR-Aromatase 0.002
Antiviral Prediction
Antiviral No
Prediction 0.925858
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

Our Other Tools

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