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

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Chemoinformaics analysis of Orcinol


Physiochemical Properties
Molecular Weight 124.139 nRot 0
Heavy Atom Molecular Weight 116.075 nRig 6
Exact Molecular Weight 124.052 nRing 1
Solubility: LogS -2.386 nHRing 0
Solubility: LogP 2.274 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 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 18.6283
nHD 2 BPOL 8.02566
Medicinal Chemistry Properties
QED 0.568
Synth 3.439
Natural Product Likeliness 1.897
NR-PPAR-gamma 0.014
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.01
CACO-2 -5.003
Distribution
MDCK 0.000083
BBB 0.986
PPB 0.570117
VDSS 0.316
Metabolism
FU 0.474805
CYP1A2-inh 0.033
CYP1A2-sub 0.385
CYP2c19-inh 0.027
CYP2c19-sub 0.478
CYP2c9-inh 0.049
CYP2c9-sub 0.729
CYP2d6-inh 0.021
CYP2d6-sub 0.229
CYP3a4-inh 0.013
CYP3a4-sub 0.101
Excretion
CL 9.046
T12 0.697
Toxicity
hERG 0.005
Ames 0.01
ROA 0.082
SkinSen 0.474
Carcinogencity 0.12
EI 0.591
Respiratory 0.736
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.906946
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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