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

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Chemoinformaics analysis of Einecs 255-532-8


Physiochemical Properties
Molecular Weight 1109.31 nRot 16
Heavy Atom Molecular Weight 1016.57 nRig 6
Exact Molecular Weight 1108.6 nRing 8
Solubility: LogS -0.037 nHRing 4
Solubility: LogP -2.254 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 169 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 77 No. of Aromatic Carbocycles 0
nHetero 23 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 92 No. of Saturated Hetero Cycles 4
No. of Carbon atom 54 No. of Saturated Rings 8
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 23 No. of Arom Bond 0
nHA 23 APOL 169.971
nHD 15 BPOL 106.183
Medicinal Chemistry Properties
QED 0.304
Synth 3.803
Natural Product Likeliness 2.512
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.083
HIA 0.843
CACO-2 -5.226
Distribution
MDCK 0.00110436
BBB 0.571
PPB 0.106114
VDSS 0.639
Metabolism
FU 0.83295
CYP1A2-inh 0.011
CYP1A2-sub 0.06
CYP2c19-inh 0.016
CYP2c19-sub 0.149
CYP2c9-inh 0.001
CYP2c9-sub 0.285
CYP2d6-inh 0.004
CYP2d6-sub 0.154
CYP3a4-inh 0.005
CYP3a4-sub 0.015
Excretion
CL 1.483
T12 0.661
Toxicity
hERG 0.039
Ames 0.338
ROA 0.221
SkinSen 0.054
Carcinogencity 0.021
EI 0.074
Respiratory 0.042
NR-Aromatase 0.004
Antiviral Prediction
Antiviral Yes
Prediction 0.833983
OSADHI

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