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

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Chemoinformaics analysis of ALLOIMPERATORIN


Physiochemical Properties
Molecular Weight 270.284 nRot 2
Heavy Atom Molecular Weight 256.172 nRig 17
Exact Molecular Weight 270.089 nRing 3
Solubility: LogS -3.816 nHRing 2
Solubility: LogP 3.824 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 13
No. of Oxygen atom 4 No. of Arom Bond 15
nHA 4 APOL 39.2631
nHD 1 BPOL 18.3849
Medicinal Chemistry Properties
QED 0.569
Synth 2.982
Natural Product Likeliness 2.022
NR-PPAR-gamma 0.917
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.109
HIA 0.02
CACO-2 -4.809
Distribution
MDCK 0.0000191
BBB 0.012
PPB 0.830927
VDSS 1.064
Metabolism
FU 0.122743
CYP1A2-inh 0.969
CYP1A2-sub 0.401
CYP2c19-inh 0.833
CYP2c19-sub 0.078
CYP2c9-inh 0.784
CYP2c9-sub 0.81
CYP2d6-inh 0.717
CYP2d6-sub 0.382
CYP3a4-inh 0.423
CYP3a4-sub 0.13
Excretion
CL 13.909
T12 0.571
Toxicity
hERG 0.007
Ames 0.123
ROA 0.755
SkinSen 0.384
Carcinogencity 0.851
EI 0.108
Respiratory 0.896
NR-Aromatase 0.831
Antiviral Prediction
Antiviral Yes
Prediction 0.694792
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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