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

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Chemoinformaics analysis of Benzenediol


Physiochemical Properties
Molecular Weight 110.112 nRot 0
Heavy Atom Molecular Weight 104.064 nRig 6
Exact Molecular Weight 110.037 nRing 1
Solubility: LogS 0.369 nHRing 0
Solubility: LogP 1.018 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 14 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 15.6248
nHD 2 BPOL 6.01924
Medicinal Chemistry Properties
QED 0.491
Synth 1.503
Natural Product Likeliness 0.521
NR-PPAR-gamma 0.014
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.003
HIA 0.016
CACO-2 -4.444
Distribution
MDCK 0.0000212
BBB 0.083
PPB 0.562465
VDSS 0.681
Metabolism
FU 0.298412
CYP1A2-inh 0.354
CYP1A2-sub 0.398
CYP2c19-inh 0.105
CYP2c19-sub 0.093
CYP2c9-inh 0.058
CYP2c9-sub 0.664
CYP2d6-inh 0.213
CYP2d6-sub 0.648
CYP3a4-inh 0.027
CYP3a4-sub 0.201
Excretion
CL 19.007
T12 0.93
Toxicity
hERG 0.005
Ames 0.62
ROA 0.898
SkinSen 0.933
Carcinogencity 0.726
EI 0.991
Respiratory 0.906
NR-Aromatase 0.046
Antiviral Prediction
Antiviral No
Prediction 0.893627
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A database of all the medicinal plants having PAN India presence.
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