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

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Chemoinformaics analysis of TYLOPHORINICINE


Physiochemical Properties
Molecular Weight 409.482 nRot 4
Heavy Atom Molecular Weight 382.266 nRig 25
Exact Molecular Weight 409.189 nRing 5
Solubility: LogS -3.292 nHRing 2
Solubility: LogP 3.04 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 57 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 30 No. of Aromatic Carbocycles 3
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 27 No. of Saturated Hetero Cycles 1
No. of Carbon atom 24 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 14
No. of Oxygen atom 5 No. of Arom Bond 16
nHA 6 APOL 63.1934
nHD 1 BPOL 35.7406
Medicinal Chemistry Properties
QED 0.657
Synth 3.32
Natural Product Likeliness 0.896
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.892
Pgp-sub 0.971
HIA 0.006
CACO-2 -5.042
Distribution
MDCK 0.0000397
BBB 0.903
PPB 0.717151
VDSS 1.56
Metabolism
FU 0.204484
CYP1A2-inh 0.085
CYP1A2-sub 0.983
CYP2c19-inh 0.024
CYP2c19-sub 0.949
CYP2c9-inh 0.002
CYP2c9-sub 0.743
CYP2d6-inh 0.829
CYP2d6-sub 0.909
CYP3a4-inh 0.011
CYP3a4-sub 0.917
Excretion
CL 9.017
T12 0.419
Toxicity
hERG 0.172
Ames 0.5
ROA 0.653
SkinSen 0.752
Carcinogencity 0.035
EI 0.012
Respiratory 0.952
NR-Aromatase 0.795
Antiviral Prediction
Antiviral Yes
Prediction 0.785593
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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