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

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Chemoinformaics analysis of Isoalangimarine


Physiochemical Properties
Molecular Weight 796.948 nRot 6
Heavy Atom Molecular Weight 732.436 nRig 48
Exact Molecular Weight 796.424 nRing 7
Solubility: LogS -5.204 nHRing 2
Solubility: LogP 6.584 No. of Aliphatic Rings 7
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 120 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 56 No. of Aromatic Carbocycles 0
nHetero 15 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 64 No. of Saturated Hetero Cycles 2
No. of Carbon atom 41 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 15 No. of Arom Bond 0
nHA 14 APOL 123.175
nHD 9 BPOL 72.8852
Medicinal Chemistry Properties
QED 0.129
Synth 5.394
Natural Product Likeliness 1.512
NR-PPAR-gamma 0.058
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.985
Pgp-sub 0.996
HIA 0.027
CACO-2 -5.485
Distribution
MDCK 0.000017
BBB 0.967
PPB 0.964861
VDSS 1.203
Metabolism
FU 0.0367257
CYP1A2-inh 0.2
CYP1A2-sub 0.942
CYP2c19-inh 0.254
CYP2c19-sub 0.437
CYP2c9-inh 0.072
CYP2c9-sub 0.058
CYP2d6-inh 0.926
CYP2d6-sub 0.894
CYP3a4-inh 0.403
CYP3a4-sub 0.935
Excretion
CL 4.191
T12 0.053
Toxicity
hERG 0.81
Ames 0.601
ROA 0.98
SkinSen 0.2
Carcinogencity 0.969
EI 0.006
Respiratory 0.986
NR-Aromatase 0.655
Antiviral Prediction
Antiviral Yes
Prediction 0.848176
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A database of all the medicinal plants having PAN India presence.
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