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

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Chemoinformaics analysis of Curcumenol


Physiochemical Properties
Molecular Weight 234.339 nRot 0
Heavy Atom Molecular Weight 212.163 nRig 14
Exact Molecular Weight 234.162 nRing 3
Solubility: LogS -4.578 nHRing 2
Solubility: LogP 3.511 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 39 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 41.3234
nHD 1 BPOL 23.8066
Medicinal Chemistry Properties
QED 0.652
Synth 6.025
Natural Product Likeliness 3.272
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.009
Pgp-sub 0.076
HIA 0.013
CACO-2 -4.567
Distribution
MDCK 0.0000149
BBB 0.873
PPB 0.941022
VDSS 1.885
Metabolism
FU 0.0363294
CYP1A2-inh 0.165
CYP1A2-sub 0.747
CYP2c19-inh 0.222
CYP2c19-sub 0.919
CYP2c9-inh 0.147
CYP2c9-sub 0.058
CYP2d6-inh 0.009
CYP2d6-sub 0.419
CYP3a4-inh 0.271
CYP3a4-sub 0.794
Excretion
CL 14.085
T12 0.137
Toxicity
hERG 0.011
Ames 0.015
ROA 0.081
SkinSen 0.102
Carcinogencity 0.891
EI 0.181
Respiratory 0.789
NR-Aromatase 0.76
Antiviral Prediction
Antiviral Yes
Prediction 0.86361
OSADHI

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