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

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Chemoinformaics analysis of ASARONE


Physiochemical Properties
Molecular Weight 208.257 nRot 4
Heavy Atom Molecular Weight 192.129 nRig 7
Exact Molecular Weight 208.11 nRing 1
Solubility: LogS -3.281 nHRing 0
Solubility: LogP 2.849 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 33.1147
nHD 0 BPOL 21.2593
Medicinal Chemistry Properties
QED 0.761
Synth 1.959
Natural Product Likeliness 0.429
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.908
Pgp-sub 0.31
HIA 0.005
CACO-2 -4.587
Distribution
MDCK 0.0000219
BBB 0.795
PPB 0.895025
VDSS 1.446
Metabolism
FU 0.0841677
CYP1A2-inh 0.908
CYP1A2-sub 0.966
CYP2c19-inh 0.351
CYP2c19-sub 0.933
CYP2c9-inh 0.031
CYP2c9-sub 0.874
CYP2d6-inh 0.024
CYP2d6-sub 0.941
CYP3a4-inh 0.046
CYP3a4-sub 0.597
Excretion
CL 10.162
T12 0.83
Toxicity
hERG 0.042
Ames 0.175
ROA 0.047
SkinSen 0.932
Carcinogencity 0.291
EI 0.916
Respiratory 0.264
NR-Aromatase 0.484
Antiviral Prediction
Antiviral No
Prediction 0.650418
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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