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

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Chemoinformaics analysis of EPOXYAURAPTEN


Physiochemical Properties
Molecular Weight 314.381 nRot 6
Heavy Atom Molecular Weight 292.205 nRig 16
Exact Molecular Weight 314.152 nRing 3
Solubility: LogS -4.508 nHRing 2
Solubility: LogP 4.448 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 19 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 4 No. of Arom Bond 11
nHA 4 APOL 49.6074
nHD 0 BPOL 28.1466
Medicinal Chemistry Properties
QED 0.458
Synth 3.089
Natural Product Likeliness 1.712
NR-PPAR-gamma 0.01
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.983
Pgp-sub 0.006
HIA 0.003
CACO-2 -4.69
Distribution
MDCK 0.0000215
BBB 0.027
PPB 0.934687
VDSS 1.5
Metabolism
FU 0.0415724
CYP1A2-inh 0.891
CYP1A2-sub 0.811
CYP2c19-inh 0.607
CYP2c19-sub 0.256
CYP2c9-inh 0.525
CYP2c9-sub 0.851
CYP2d6-inh 0.429
CYP2d6-sub 0.879
CYP3a4-inh 0.219
CYP3a4-sub 0.382
Excretion
CL 11.236
T12 0.129
Toxicity
hERG 0.074
Ames 0.11
ROA 0.203
SkinSen 0.147
Carcinogencity 0.899
EI 0.201
Respiratory 0.251
NR-Aromatase 0.402
Antiviral Prediction
Antiviral Yes
Prediction 0.640665
OSADHI

A database of all the medicinal plants having PAN India presence.
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