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

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Chemoinformaics analysis of SAMIDIN


Physiochemical Properties
Molecular Weight 386.4 nRot 3
Heavy Atom Molecular Weight 364.224 nRig 20
Exact Molecular Weight 386.137 nRing 3
Solubility: LogS -3.534 nHRing 2
Solubility: LogP 3.433 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 28 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 7 No. of Arom Bond 11
nHA 7 APOL 55.3534
nHD 0 BPOL 31.6186
Medicinal Chemistry Properties
QED 0.453
Synth 3.684
Natural Product Likeliness 2.304
NR-PPAR-gamma 0.917
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.961
Pgp-sub 0.02
HIA 0.034
CACO-2 -4.728
Distribution
MDCK 0.000037
BBB 0.276
PPB 0.836937
VDSS 1.153
Metabolism
FU 0.169292
CYP1A2-inh 0.136
CYP1A2-sub 0.25
CYP2c19-inh 0.851
CYP2c19-sub 0.378
CYP2c9-inh 0.837
CYP2c9-sub 0.253
CYP2d6-inh 0.542
CYP2d6-sub 0.242
CYP3a4-inh 0.772
CYP3a4-sub 0.544
Excretion
CL 3.331
T12 0.71
Toxicity
hERG 0.003
Ames 0.136
ROA 0.123
SkinSen 0.214
Carcinogencity 0.795
EI 0.018
Respiratory 0.097
NR-Aromatase 0.918
Antiviral Prediction
Antiviral Yes
Prediction 0.649018
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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