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

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Chemoinformaics analysis of Anisodamine


Physiochemical Properties
Molecular Weight 305.374 nRot 4
Heavy Atom Molecular Weight 282.19 nRig 16
Exact Molecular Weight 305.163 nRing 3
Solubility: LogS -1.4 nHRing 2
Solubility: LogP 0.553 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 2
No. of Carbon atom 17 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 5 APOL 48.0342
nHD 2 BPOL 27.3878
Medicinal Chemistry Properties
QED 0.809
Synth 4.467
Natural Product Likeliness 1.624
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.012
Pgp-sub 0.98
HIA 0.036
CACO-2 -5.092
Distribution
MDCK 0.000107138
BBB 0.182
PPB 0.156228
VDSS 2.153
Metabolism
FU 0.785191
CYP1A2-inh 0.02
CYP1A2-sub 0.075
CYP2c19-inh 0.016
CYP2c19-sub 0.778
CYP2c9-inh 0.004
CYP2c9-sub 0.332
CYP2d6-inh 0.035
CYP2d6-sub 0.713
CYP3a4-inh 0.08
CYP3a4-sub 0.581
Excretion
CL 8.25
T12 0.226
Toxicity
hERG 0.182
Ames 0.031
ROA 0.013
SkinSen 0.736
Carcinogencity 0.154
EI 0.017
Respiratory 0.896
NR-Aromatase 0.001
Antiviral Prediction
Antiviral Yes
Prediction 0.805406
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A database of all the medicinal plants having PAN India presence.
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