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

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Chemoinformaics analysis of Hydroxydevadarool


Physiochemical Properties
Molecular Weight 947.122 nRot 11
Heavy Atom Molecular Weight 868.498 nRig 44
Exact Molecular Weight 946.514 nRing 8
Solubility: LogS -2.372 nHRing 4
Solubility: LogP -0.185 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 144 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 66 No. of Aromatic Carbocycles 0
nHetero 19 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 78 No. of Saturated Hetero Cycles 4
No. of Carbon atom 47 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 19 No. of Arom Bond 0
nHA 19 APOL 145.738
nHD 10 BPOL 93.8741
Medicinal Chemistry Properties
QED 0.116
Synth 6.725
Natural Product Likeliness 2.438
NR-PPAR-gamma 0.067
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.113
Pgp-sub 0.142
HIA 0.987
CACO-2 -6.092
Distribution
MDCK 0.000337419
BBB 0.066
PPB 0.266195
VDSS 0.033
Metabolism
FU 0.223596
CYP1A2-inh 0
CYP1A2-sub 0.109
CYP2c19-inh 0
CYP2c19-sub 0.142
CYP2c9-inh 0
CYP2c9-sub 0.033
CYP2d6-inh 0
CYP2d6-sub 0.105
CYP3a4-inh 0.004
CYP3a4-sub 0.096
Excretion
CL 0.239
T12 0.013
Toxicity
hERG 0.082
Ames 0.065
ROA 0.993
SkinSen 0.001
Carcinogencity 0.045
EI 0.001
Respiratory 0.057
NR-Aromatase 0.698
Antiviral Prediction
Antiviral Yes
Prediction 0.834905
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A database of all the medicinal plants having PAN India presence.
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