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

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Chemoinformaics analysis of ATHEROSPERMININE


Physiochemical Properties
Molecular Weight 309.409 nRot 5
Heavy Atom Molecular Weight 286.225 nRig 16
Exact Molecular Weight 309.173 nRing 3
Solubility: LogS -4.807 nHRing 0
Solubility: LogP 4.444 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 3
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 14
No. of Oxygen atom 2 No. of Arom Bond 16
nHA 3 APOL 51.4402
nHD 0 BPOL 28.2558
Medicinal Chemistry Properties
QED 0.662
Synth 2.106
Natural Product Likeliness 0.238
NR-PPAR-gamma 0.037
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.969
Pgp-sub 0.993
HIA 0.002
CACO-2 -4.555
Distribution
MDCK 0.0000213
BBB 0.994
PPB 0.894343
VDSS 2.457
Metabolism
FU 0.038949
CYP1A2-inh 0.96
CYP1A2-sub 0.981
CYP2c19-inh 0.045
CYP2c19-sub 0.974
CYP2c9-inh 0.006
CYP2c9-sub 0.859
CYP2d6-inh 0.83
CYP2d6-sub 0.954
CYP3a4-inh 0.059
CYP3a4-sub 0.91
Excretion
CL 9.203
T12 0.14
Toxicity
hERG 0.983
Ames 0.603
ROA 0.93
SkinSen 0.937
Carcinogencity 0.174
EI 0.038
Respiratory 0.97
NR-Aromatase 0.151
Antiviral Prediction
Antiviral Yes
Prediction 0.588964
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

Our Other Tools

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  • Aromatic–Aromatic Interactions Database (A2ID)
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