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

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Chemoinformaics analysis of SUBEROSIN


Physiochemical Properties
Molecular Weight 244.29 nRot 3
Heavy Atom Molecular Weight 228.162 nRig 13
Exact Molecular Weight 244.11 nRing 2
Solubility: LogS -4.929 nHRing 1
Solubility: LogP 3.8 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 3 No. of Arom Bond 11
nHA 3 APOL 38.1247
nHD 0 BPOL 20.3913
Medicinal Chemistry Properties
QED 0.614
Synth 2.346
Natural Product Likeliness 1.345
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.013
Pgp-sub 0.071
HIA 0.005
CACO-2 -4.682
Distribution
MDCK 0.0000197
BBB 0.058
PPB 0.852666
VDSS 0.925
Metabolism
FU 0.104783
CYP1A2-inh 0.976
CYP1A2-sub 0.915
CYP2c19-inh 0.931
CYP2c19-sub 0.427
CYP2c9-inh 0.447
CYP2c9-sub 0.881
CYP2d6-inh 0.446
CYP2d6-sub 0.87
CYP3a4-inh 0.2
CYP3a4-sub 0.272
Excretion
CL 13.319
T12 0.402
Toxicity
hERG 0.029
Ames 0.031
ROA 0.036
SkinSen 0.233
Carcinogencity 0.584
EI 0.74
Respiratory 0.08
NR-Aromatase 0.04
Antiviral Prediction
Antiviral No
Prediction 0.632266
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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