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

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Chemoinformaics analysis of ACONINE


Physiochemical Properties
Molecular Weight 499.601 nRot 6
Heavy Atom Molecular Weight 458.273 nRig 24
Exact Molecular Weight 499.278 nRing 6
Solubility: LogS -2.097 nHRing 1
Solubility: LogP -0.459 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 76 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 7 No. Saturated Carbocycles 5
No. of Hydrogen atom 41 No. of Saturated Hetero Cycles 1
No. of Carbon atom 25 No. of Saturated Rings 6
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 10 APOL 77.4065
nHD 5 BPOL 49.7855
Medicinal Chemistry Properties
QED 0.285
Synth 7.476
Natural Product Likeliness 3.313
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.033
Pgp-sub 0.971
HIA 0.99
CACO-2 -5.564
Distribution
MDCK 0.000101059
BBB 0.092
PPB 0.121028
VDSS 0.903
Metabolism
FU 0.734856
CYP1A2-inh 0
CYP1A2-sub 0.236
CYP2c19-inh 0
CYP2c19-sub 0.686
CYP2c9-inh 0
CYP2c9-sub 0.017
CYP2d6-inh 0.001
CYP2d6-sub 0.217
CYP3a4-inh 0.006
CYP3a4-sub 0.109
Excretion
CL 2.016
T12 0.016
Toxicity
hERG 0.073
Ames 0.082
ROA 0.328
SkinSen 0.031
Carcinogencity 0.009
EI 0.002
Respiratory 0.98
NR-Aromatase 0.005
Antiviral Prediction
Antiviral Yes
Prediction 0.728247
OSADHI

A database of all the medicinal plants having PAN India presence.
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