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

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Chemoinformaics analysis of PSEUDORESERPINE


Physiochemical Properties
Molecular Weight 594.661 nRot 7
Heavy Atom Molecular Weight 556.357 nRig 33
Exact Molecular Weight 594.258 nRing 6
Solubility: LogS -5.008 nHRing 3
Solubility: LogP 3.498 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 81 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 43 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 1
No. of Carbon atom 32 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 15
No. of Oxygen atom 9 No. of Arom Bond 16
nHA 10 APOL 88.1961
nHD 2 BPOL 52.5539
Medicinal Chemistry Properties
QED 0.391
Synth 4.34
Natural Product Likeliness 1.034
NR-PPAR-gamma 0.008
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.997
Pgp-sub 0.023
HIA 0.058
CACO-2 -5.255
Distribution
MDCK 0.000044
BBB 0.877
PPB 0.882547
VDSS 0.882
Metabolism
FU 0.119269
CYP1A2-inh 0.031
CYP1A2-sub 0.895
CYP2c19-inh 0.045
CYP2c19-sub 0.889
CYP2c9-inh 0.024
CYP2c9-sub 0.784
CYP2d6-inh 0.707
CYP2d6-sub 0.895
CYP3a4-inh 0.583
CYP3a4-sub 0.896
Excretion
CL 7.22
T12 0.568
Toxicity
hERG 0.738
Ames 0.016
ROA 0.674
SkinSen 0.031
Carcinogencity 0.046
EI 0.007
Respiratory 0.957
NR-Aromatase 0.053
Antiviral Prediction
Antiviral Yes
Prediction 0.898207
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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