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

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Chemoinformaics analysis of tyloindicine I


Physiochemical Properties
Molecular Weight 409.482 nRot 6
Heavy Atom Molecular Weight 382.266 nRig 22
Exact Molecular Weight 409.189 nRing 4
Solubility: LogS -4.248 nHRing 2
Solubility: LogP 3.412 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 57 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
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 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 6 APOL 63.1934
nHD 1 BPOL 35.7406
Medicinal Chemistry Properties
QED 0.766
Synth 3.385
Natural Product Likeliness 1.092
NR-PPAR-gamma 0.011
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.967
Pgp-sub 0.998
HIA 0.044
CACO-2 -5.167
Distribution
MDCK 0.0000134
BBB 0.168
PPB 0.889463
VDSS 1.275
Metabolism
FU 0.118977
CYP1A2-inh 0.576
CYP1A2-sub 0.931
CYP2c19-inh 0.44
CYP2c19-sub 0.7
CYP2c9-inh 0.466
CYP2c9-sub 0.764
CYP2d6-inh 0.514
CYP2d6-sub 0.882
CYP3a4-inh 0.919
CYP3a4-sub 0.885
Excretion
CL 9.197
T12 0.912
Toxicity
hERG 0.737
Ames 0.123
ROA 0.884
SkinSen 0.934
Carcinogencity 0.418
EI 0.01
Respiratory 0.95
NR-Aromatase 0.364
Antiviral Prediction
Antiviral Yes
Prediction 0.753655
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A database of all the medicinal plants having PAN India presence.
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