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

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Chemoinformaics analysis of BETA-SOLAMARINE


Physiochemical Properties
Molecular Weight 868.071 nRot 7
Heavy Atom Molecular Weight 794.487 nRig 48
Exact Molecular Weight 867.498 nRing 9
Solubility: LogS -2.911 nHRing 5
Solubility: LogP 2.217 No. of Aliphatic Rings 9
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 4
Atoms Count 134 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 61 No. of Aromatic Carbocycles 0
nHetero 16 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 73 No. of Saturated Hetero Cycles 5
No. of Carbon atom 45 No. of Saturated Rings 8
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 15 No. of Arom Bond 0
nHA 16 APOL 136.956
nHD 9 BPOL 85.9561
Medicinal Chemistry Properties
QED 0.161
Synth 6.751
Natural Product Likeliness 2.384
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.011
HIA 0.984
CACO-2 -5.764
Distribution
MDCK 0.000121815
BBB 0.039
PPB 0.697366
VDSS 0.188
Metabolism
FU 0.11264
CYP1A2-inh 0
CYP1A2-sub 0.108
CYP2c19-inh 0.001
CYP2c19-sub 0.672
CYP2c9-inh 0
CYP2c9-sub 0.059
CYP2d6-inh 0
CYP2d6-sub 0.165
CYP3a4-inh 0.006
CYP3a4-sub 0.059
Excretion
CL 0.454
T12 0.025
Toxicity
hERG 0.487
Ames 0.107
ROA 0.542
SkinSen 0.002
Carcinogencity 0.064
EI 0.001
Respiratory 0.937
NR-Aromatase 0.017
Antiviral Prediction
Antiviral Yes
Prediction 0.852533
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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