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

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Chemoinformaics analysis of 8ALPHA-ACETOXYELEMOL


Physiochemical Properties
Molecular Weight 280.408 nRot 4
Heavy Atom Molecular Weight 252.184 nRig 9
Exact Molecular Weight 280.204 nRing 1
Solubility: LogS -2.805 nHRing 0
Solubility: LogP 3.129 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 48 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 49.4662
nHD 1 BPOL 30.6938
Medicinal Chemistry Properties
QED 0.633
Synth 4.381
Natural Product Likeliness 2.9
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.035
Pgp-sub 0.001
HIA 0.015
CACO-2 -4.425
Distribution
MDCK 0.0000233
BBB 0.945
PPB 0.657061
VDSS 1.421
Metabolism
FU 0.361615
CYP1A2-inh 0.018
CYP1A2-sub 0.105
CYP2c19-inh 0.02
CYP2c19-sub 0.878
CYP2c9-inh 0.03
CYP2c9-sub 0.405
CYP2d6-inh 0.01
CYP2d6-sub 0.295
CYP3a4-inh 0.39
CYP3a4-sub 0.375
Excretion
CL 2.597
T12 0.226
Toxicity
hERG 0.009
Ames 0.011
ROA 0.023
SkinSen 0.042
Carcinogencity 0.098
EI 0.12
Respiratory 0.05
NR-Aromatase 0.007
Antiviral Prediction
Antiviral Yes
Prediction 0.7429
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A database of all the medicinal plants having PAN India presence.
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