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

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Chemoinformaics analysis of ANOLOBINE


Physiochemical Properties
Molecular Weight 281.311 nRot 0
Heavy Atom Molecular Weight 266.191 nRig 24
Exact Molecular Weight 281.105 nRing 5
Solubility: LogS -2.423 nHRing 2
Solubility: LogP 2.239 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 36 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 3 No. of Arom Bond 12
nHA 4 APOL 41.8979
nHD 2 BPOL 19.0901
Medicinal Chemistry Properties
QED 0.779
Synth 3.268
Natural Product Likeliness 2.133
NR-PPAR-gamma 0.027
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.005
Pgp-sub 0.075
HIA 0.003
CACO-2 -4.953
Distribution
MDCK 0.0000178
BBB 0.886
PPB 0.682679
VDSS 2.167
Metabolism
FU 0.164489
CYP1A2-inh 0.923
CYP1A2-sub 0.255
CYP2c19-inh 0.379
CYP2c19-sub 0.274
CYP2c9-inh 0.018
CYP2c9-sub 0.597
CYP2d6-inh 0.94
CYP2d6-sub 0.918
CYP3a4-inh 0.439
CYP3a4-sub 0.537
Excretion
CL 15.436
T12 0.301
Toxicity
hERG 0.734
Ames 0.812
ROA 0.665
SkinSen 0.642
Carcinogencity 0.351
EI 0.009
Respiratory 0.777
NR-Aromatase 0.067
Antiviral Prediction
Antiviral Yes
Prediction 0.802061
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A database of all the medicinal plants having PAN India presence.
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