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

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Chemoinformaics analysis of anomurine


Physiochemical Properties
Molecular Weight 117.148 nRot 3
Heavy Atom Molecular Weight 106.06 nRig 1
Exact Molecular Weight 117.079 nRing 0
Solubility: LogS -7.569 nHRing 0
Solubility: LogP 11.215 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 18.3887
nHD 2 BPOL 11.3333
Medicinal Chemistry Properties
QED 0.114
Synth 2.617
Natural Product Likeliness 0.42
NR-PPAR-gamma 0.019
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.002
CACO-2 -5.069
Distribution
MDCK 0.00000694
BBB 0.014
PPB 0.97618
VDSS 3.326
Metabolism
FU 0.0106319
CYP1A2-inh 0.072
CYP1A2-sub 0.145
CYP2c19-inh 0.164
CYP2c19-sub 0.051
CYP2c9-inh 0.06
CYP2c9-sub 0.943
CYP2d6-inh 0.093
CYP2d6-sub 0.011
CYP3a4-inh 0.233
CYP3a4-sub 0.032
Excretion
CL 5.206
T12 0.038
Toxicity
hERG 0.509
Ames 0.003
ROA 0.013
SkinSen 0.973
Carcinogencity 0.03
EI 0.918
Respiratory 0.678
NR-Aromatase 0.067
Antiviral Prediction
Antiviral No
Prediction 0.960466
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A database of all the medicinal plants having PAN India presence.
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