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

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Chemoinformaics analysis of RETUSAMINE


Physiochemical Properties
Molecular Weight 380.417 nRot 1
Heavy Atom Molecular Weight 354.209 nRig 24
Exact Molecular Weight 380.17 nRing 4
Solubility: LogS -1.015 nHRing 4
Solubility: LogP 0.462 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 3
No. of Carbon atom 19 No. of Saturated Rings 3
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 55.7806
nHD 1 BPOL 36.1754
Medicinal Chemistry Properties
QED 0.229
Synth 6.666
Natural Product Likeliness 1.629
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.14
HIA 0.932
CACO-2 -5.554
Distribution
MDCK 0.000304264
BBB 0.035
PPB 0.313988
VDSS 1.124
Metabolism
FU 0.712117
CYP1A2-inh 0.002
CYP1A2-sub 0.479
CYP2c19-inh 0.012
CYP2c19-sub 0.809
CYP2c9-inh 0.003
CYP2c9-sub 0.07
CYP2d6-inh 0.004
CYP2d6-sub 0.149
CYP3a4-inh 0.03
CYP3a4-sub 0.899
Excretion
CL 6.714
T12 0.923
Toxicity
hERG 0.022
Ames 0.904
ROA 0.915
SkinSen 0.057
Carcinogencity 0.966
EI 0.009
Respiratory 0.194
NR-Aromatase 0.004
Antiviral Prediction
Antiviral Yes
Prediction 0.566596
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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