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

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Chemoinformaics analysis of Isomahanine


Physiochemical Properties
Molecular Weight 347.458 nRot 3
Heavy Atom Molecular Weight 322.258 nRig 21
Exact Molecular Weight 347.189 nRing 4
Solubility: LogS -5.113 nHRing 2
Solubility: LogP 6.295 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 13
No. of Oxygen atom 2 No. of Arom Bond 15
nHA 2 APOL 57.7838
nHD 2 BPOL 27.3862
Medicinal Chemistry Properties
QED 0.55
Synth 3.514
Natural Product Likeliness 2.661
NR-PPAR-gamma 0.954
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.997
Pgp-sub 0.022
HIA 0.017
CACO-2 -5.099
Distribution
MDCK 0.0000146
BBB 0.091
PPB 0.966236
VDSS 3.254
Metabolism
FU 0.0359614
CYP1A2-inh 0.979
CYP1A2-sub 0.48
CYP2c19-inh 0.944
CYP2c19-sub 0.233
CYP2c9-inh 0.792
CYP2c9-sub 0.921
CYP2d6-inh 0.956
CYP2d6-sub 0.868
CYP3a4-inh 0.78
CYP3a4-sub 0.255
Excretion
CL 10.844
T12 0.134
Toxicity
hERG 0.584
Ames 0.497
ROA 0.423
SkinSen 0.943
Carcinogencity 0.883
EI 0.652
Respiratory 0.971
NR-Aromatase 0.908
Antiviral Prediction
Antiviral Yes
Prediction 0.69498
OSADHI

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