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

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Chemoinformaics analysis of HERCYNINE


Physiochemical Properties
Molecular Weight 197.238 nRot 4
Heavy Atom Molecular Weight 182.118 nRig 6
Exact Molecular Weight 197.116 nRing 1
Solubility: LogS -0.207 nHRing 1
Solubility: LogP -2.94 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 5
No. of Oxygen atom 2 No. of Arom Bond 5
nHA 3 APOL 29.9359
nHD 1 BPOL 20.7741
Medicinal Chemistry Properties
QED 0.615
Synth 4.367
Natural Product Likeliness 0.26
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.035
HIA 0.89
CACO-2 -5.598
Distribution
MDCK 0.00000398
BBB 0.344
PPB 0.105932
VDSS 0.776
Metabolism
FU 0.94263
CYP1A2-inh 0.006
CYP1A2-sub 0.895
CYP2c19-inh 0.02
CYP2c19-sub 0.05
CYP2c9-inh 0.007
CYP2c9-sub 0.425
CYP2d6-inh 0.008
CYP2d6-sub 0.062
CYP3a4-inh 0.021
CYP3a4-sub 0.037
Excretion
CL 2.593
T12 0.952
Toxicity
hERG 0.006
Ames 0.001
ROA 0.07
SkinSen 0.043
Carcinogencity 0.047
EI 0.182
Respiratory 0.029
NR-Aromatase 0.002
Antiviral Prediction
Antiviral No
Prediction 0.95385
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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