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

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Chemoinformaics analysis of MALLOTUSINIC-ACID


Physiochemical Properties
Molecular Weight 1120.75 nRot 5
Heavy Atom Molecular Weight 1088.5 nRig 66
Exact Molecular Weight 1120.09 nRing 10
Solubility: LogS -1.678 nHRing 4
Solubility: LogP 1.79 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 5
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 112 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 80 No. of Aromatic Carbocycles 5
nHetero 32 No. of Aromatic Hetero Cycles 0
nBridge Head 6 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 1
No. of Carbon atom 48 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 30
No. of Oxygen atom 32 No. of Arom Bond 30
nHA 31 APOL 127.161
nHD 17 BPOL 52.0666
Medicinal Chemistry Properties
QED 0.047
Synth 7.925
Natural Product Likeliness 1.285
NR-PPAR-gamma 0.023
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.039
Pgp-sub 0.006
HIA 0.999
CACO-2 -7.239
Distribution
MDCK 0.0000064
BBB 0
PPB 0.857182
VDSS 0.332
Metabolism
FU 0.675241
CYP1A2-inh 0.004
CYP1A2-sub 0.003
CYP2c19-inh 0.005
CYP2c19-sub 0.014
CYP2c9-inh 0.202
CYP2c9-sub 0.003
CYP2d6-inh 0
CYP2d6-sub 0.03
CYP3a4-inh 0.002
CYP3a4-sub 0.011
Excretion
CL 2.028
T12 0.862
Toxicity
hERG 0.002
Ames 0.052
ROA 0.001
SkinSen 0.789
Carcinogencity 0.01
EI 0.874
Respiratory 0.001
NR-Aromatase 0.123
Antiviral Prediction
Antiviral Yes
Prediction 0.725014
OSADHI

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

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