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

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Chemoinformaics analysis of BENZYL TIGLATE


Physiochemical Properties
Molecular Weight 190.242 nRot 3
Heavy Atom Molecular Weight 176.13 nRig 8
Exact Molecular Weight 190.099 nRing 1
Solubility: LogS -2.49 nHRing 0
Solubility: LogP 2.789 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 30.9791
nHD 0 BPOL 16.6489
Medicinal Chemistry Properties
QED 0.541
Synth 1.858
Natural Product Likeliness 0.961
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.01
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.282
Distribution
MDCK 0.0000286
BBB 0.305
PPB 0.897677
VDSS 1.637
Metabolism
FU 0.0945635
CYP1A2-inh 0.981
CYP1A2-sub 0.857
CYP2c19-inh 0.968
CYP2c19-sub 0.325
CYP2c9-inh 0.824
CYP2c9-sub 0.177
CYP2d6-inh 0.827
CYP2d6-sub 0.161
CYP3a4-inh 0.173
CYP3a4-sub 0.424
Excretion
CL 11.115
T12 0.817
Toxicity
hERG 0.043
Ames 0.052
ROA 0.021
SkinSen 0.755
Carcinogencity 0.172
EI 0.989
Respiratory 0.13
NR-Aromatase 0.013
Antiviral Prediction
Antiviral No
Prediction 0.650866
OSADHI

A database of all the medicinal plants having PAN India presence.
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