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

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Chemoinformaics analysis of PSEUDOBRUCINE


Physiochemical Properties
Molecular Weight 410.47 nRot 2
Heavy Atom Molecular Weight 384.262 nRig 31
Exact Molecular Weight 410.184 nRing 7
Solubility: LogS -3.309 nHRing 5
Solubility: LogP 1.486 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 56 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 30 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 3
No. of Carbon atom 23 No. of Saturated Rings 4
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 6 APOL 61.9566
nHD 1 BPOL 35.5794
Medicinal Chemistry Properties
QED 0.744
Synth 6.064
Natural Product Likeliness 2.704
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.661
Pgp-sub 0.227
HIA 0.198
CACO-2 -4.81
Distribution
MDCK 0.0000265
BBB 0.963
PPB 0.398413
VDSS 2.149
Metabolism
FU 0.499398
CYP1A2-inh 0.011
CYP1A2-sub 0.467
CYP2c19-inh 0.044
CYP2c19-sub 0.939
CYP2c9-inh 0.07
CYP2c9-sub 0.29
CYP2d6-inh 0.007
CYP2d6-sub 0.355
CYP3a4-inh 0.218
CYP3a4-sub 0.944
Excretion
CL 10.08
T12 0.091
Toxicity
hERG 0.014
Ames 0.066
ROA 0.984
SkinSen 0.061
Carcinogencity 0.968
EI 0.007
Respiratory 0.931
NR-Aromatase 0.906
Antiviral Prediction
Antiviral Yes
Prediction 0.841421
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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