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

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Chemoinformaics analysis of ALPHA-GUAIENE


Physiochemical Properties
Molecular Weight 204.357 nRot 1
Heavy Atom Molecular Weight 180.165 nRig 12
Exact Molecular Weight 204.188 nRing 2
Solubility: LogS -5.38 nHRing 0
Solubility: LogP 5.022 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 41.053
nHD 0 BPOL 24.077
Medicinal Chemistry Properties
QED 0.542
Synth 4.144
Natural Product Likeliness 2.152
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.826
Pgp-sub 0
HIA 0.003
CACO-2 -4.536
Distribution
MDCK 0.0000175
BBB 0.827
PPB 0.95716
VDSS 3.563
Metabolism
FU 0.0208915
CYP1A2-inh 0.38
CYP1A2-sub 0.747
CYP2c19-inh 0.136
CYP2c19-sub 0.86
CYP2c9-inh 0.213
CYP2c9-sub 0.608
CYP2d6-inh 0.058
CYP2d6-sub 0.918
CYP3a4-inh 0.454
CYP3a4-sub 0.569
Excretion
CL 9.952
T12 0.061
Toxicity
hERG 0.017
Ames 0.015
ROA 0.03
SkinSen 0.032
Carcinogencity 0.861
EI 0.222
Respiratory 0.614
NR-Aromatase 0.01
Antiviral Prediction
Antiviral Yes
Prediction 0.901931
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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