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

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Chemoinformaics analysis of 3-HYDROXY-BETA-DAMASCONE


Physiochemical Properties
Molecular Weight 208.301 nRot 2
Heavy Atom Molecular Weight 188.141 nRig 8
Exact Molecular Weight 208.146 nRing 1
Solubility: LogS -2.885 nHRing 0
Solubility: LogP 2.804 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 36.6499
nHD 1 BPOL 20.9321
Medicinal Chemistry Properties
QED 0.708
Synth 3.628
Natural Product Likeliness 2.076
NR-PPAR-gamma 0.188
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.018
Pgp-sub 0.144
HIA 0.008
CACO-2 -4.481
Distribution
MDCK 0.0000297
BBB 0.799
PPB 0.893352
VDSS 1.817
Metabolism
FU 0.146402
CYP1A2-inh 0.693
CYP1A2-sub 0.777
CYP2c19-inh 0.41
CYP2c19-sub 0.895
CYP2c9-inh 0.036
CYP2c9-sub 0.603
CYP2d6-inh 0.376
CYP2d6-sub 0.58
CYP3a4-inh 0.027
CYP3a4-sub 0.564
Excretion
CL 10.51
T12 0.646
Toxicity
hERG 0.015
Ames 0.267
ROA 0.176
SkinSen 0.791
Carcinogencity 0.848
EI 0.855
Respiratory 0.975
NR-Aromatase 0.024
Antiviral Prediction
Antiviral Yes
Prediction 0.68986
OSADHI

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